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 = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000461102 secs Initial system volume: 68417.9261882555 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 = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11227.791 -11227.791 -11400 -11400 333.15 333.15 68417.926 68417.926 2688.4295 2688.4295 1000 -11032.127 -11032.127 -11209.447 -11209.447 343.03764 343.03764 69821.963 69821.963 496.58632 496.58632 Loop time of 18.495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.069 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.917 | 17.917 | 17.917 | 0.0 | 96.87 Neigh | 0.055121 | 0.055121 | 0.055121 | 0.0 | 0.30 Comm | 0.077812 | 0.077812 | 0.077812 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38583 | 0.38583 | 0.38583 | 0.0 | 2.09 Other | | 0.0596 | | | 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: 366756 ave 366756 max 366756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366756 Ave neighs/atom = 91.689 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11032.127 -11032.127 -11209.447 -11209.447 343.03764 343.03764 69821.963 69821.963 496.58632 496.58632 2000 -11055.892 -11055.892 -11225.361 -11225.361 327.84938 327.84938 69684.978 69684.978 785.53465 785.53465 Loop time of 22.2866 on 1 procs for 1000 steps with 4000 atoms Performance: 3.877 ns/day, 6.191 hours/ns, 44.870 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.672 | 21.672 | 21.672 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.49 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45549 | 0.45549 | 0.45549 | 0.0 | 2.04 Other | | 0.05035 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368234 ave 368234 max 368234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368234 Ave neighs/atom = 92.0585 Neighbor list builds = 0 Dangerous builds = 0 : Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11097.343 -11097.343 -11247.875 -11247.875 291.21305 291.21305 69461.08 69461.08 1543.5423 1543.5423 3000 -11087.308 -11087.308 -11239.157 -11239.157 293.76238 293.76238 69732.134 69732.134 -1463.1893 -1463.1893 Loop time of 22.4603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.847 ns/day, 6.239 hours/ns, 44.523 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.745 | 21.745 | 21.745 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097728 | 0.097728 | 0.097728 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.57748 | 0.57748 | 0.57748 | 0.0 | 2.57 Other | | 0.04015 | | | 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: 366650 ave 366650 max 366650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366650 Ave neighs/atom = 91.6625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11087.308 -11087.308 -11239.157 -11239.157 293.76238 293.76238 69732.134 69732.134 -1463.1893 -1463.1893 4000 -11093.574 -11093.574 -11246.097 -11246.097 295.0664 295.0664 69608.757 69608.757 -322.7435 -322.7435 Loop time of 22.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.812 ns/day, 6.296 hours/ns, 44.120 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.042 | 22.042 | 22.042 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074705 | 0.074705 | 0.074705 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.50812 | 0.50812 | 0.50812 | 0.0 | 2.24 Other | | 0.04032 | | | 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: 364880 ave 364880 max 364880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364880 Ave neighs/atom = 91.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11093.574 -11093.574 -11246.097 -11246.097 295.0664 295.0664 69608.757 69608.757 -322.7435 -322.7435 5000 -11087.855 -11087.855 -11243.067 -11243.067 300.26837 300.26837 69636.633 69636.633 -407.549 -407.549 Loop time of 22.6856 on 1 procs for 1000 steps with 4000 atoms Performance: 3.809 ns/day, 6.302 hours/ns, 44.081 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.058 | 22.058 | 22.058 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13847 | 0.13847 | 0.13847 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42826 | 0.42826 | 0.42826 | 0.0 | 1.89 Other | | 0.06067 | | | 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: 365266 ave 365266 max 365266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365266 Ave neighs/atom = 91.3165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.686838965348, Press = 649.708529068948 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11087.855 -11087.855 -11243.067 -11243.067 300.26837 300.26837 69636.633 69636.633 -407.549 -407.549 6000 -11093.462 -11093.462 -11243.944 -11243.944 291.11876 291.11876 69597.512 69597.512 -22.725212 -22.725212 Loop time of 22.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 3.854 ns/day, 6.227 hours/ns, 44.611 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.836 | 21.836 | 21.836 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09788 | 0.09788 | 0.09788 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44173 | 0.44173 | 0.44173 | 0.0 | 1.97 Other | | 0.04016 | | | 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: 365254 ave 365254 max 365254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365254 Ave neighs/atom = 91.3135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.670287205666, Press = 32.6427626200287 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11093.462 -11093.462 -11243.944 -11243.944 291.11876 291.11876 69597.512 69597.512 -22.725212 -22.725212 7000 -11089.215 -11089.215 -11240.717 -11240.717 293.09175 293.09175 69587.643 69587.643 475.47252 475.47252 Loop time of 21.6372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.217 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.64 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48164 | 0.48164 | 0.48164 | 0.0 | 2.23 Other | | 0.04009 | | | 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: 365506 ave 365506 max 365506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365506 Ave neighs/atom = 91.3765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.210748032656, Press = 18.9795753645476 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11089.215 -11089.215 -11240.717 -11240.717 293.09175 293.09175 69587.643 69587.643 475.47252 475.47252 8000 -11094.129 -11094.129 -11243.999 -11243.999 289.93341 289.93341 69576.187 69576.187 295.05631 295.05631 Loop time of 22.5152 on 1 procs for 1000 steps with 4000 atoms Performance: 3.837 ns/day, 6.254 hours/ns, 44.415 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.858 | 21.858 | 21.858 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097435 | 0.097435 | 0.097435 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47955 | 0.47955 | 0.47955 | 0.0 | 2.13 Other | | 0.08015 | | | 0.36 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: 366038 ave 366038 max 366038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366038 Ave neighs/atom = 91.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.305085623853, Press = 4.95050927335396 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11094.129 -11094.129 -11243.999 -11243.999 289.93341 289.93341 69576.187 69576.187 295.05631 295.05631 9000 -11093.618 -11093.618 -11243.42 -11243.42 289.80262 289.80262 69623.96 69623.96 -405.19935 -405.19935 Loop time of 21.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.950 ns/day, 6.076 hours/ns, 45.715 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.319 | 21.319 | 21.319 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097345 | 0.097345 | 0.097345 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43856 | 0.43856 | 0.43856 | 0.0 | 2.00 Other | | 0.02003 | | | 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: 365756 ave 365756 max 365756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365756 Ave neighs/atom = 91.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231061113402, Press = 9.47551760252675 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11093.618 -11093.618 -11243.42 -11243.42 289.80262 289.80262 69623.96 69623.96 -405.19935 -405.19935 10000 -11092.374 -11092.374 -11243.428 -11243.428 292.22412 292.22412 69522.829 69522.829 1140.4525 1140.4525 Loop time of 22.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 3.880 ns/day, 6.185 hours/ns, 44.913 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.498 | 21.498 | 21.498 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077674 | 0.077674 | 0.077674 | 0.0 | 0.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.62928 | 0.62928 | 0.62928 | 0.0 | 2.83 Other | | 0.06008 | | | 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: 365210 ave 365210 max 365210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365210 Ave neighs/atom = 91.3025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.330722520196, Press = 10.4560390826335 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11092.374 -11092.374 -11243.428 -11243.428 292.22412 292.22412 69522.829 69522.829 1140.4525 1140.4525 11000 -11093.99 -11093.99 -11245.265 -11245.265 292.65194 292.65194 69604.144 69604.144 -206.14595 -206.14595 Loop time of 22.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 3.844 ns/day, 6.243 hours/ns, 44.493 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.994 | 21.994 | 21.994 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057499 | 0.057499 | 0.057499 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38342 | 0.38342 | 0.38342 | 0.0 | 1.71 Other | | 0.04004 | | | 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: 365946 ave 365946 max 365946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365946 Ave neighs/atom = 91.4865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138394607386, Press = -2.7432833911724 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11093.99 -11093.99 -11245.265 -11245.265 292.65194 292.65194 69604.144 69604.144 -206.14595 -206.14595 12000 -11088.754 -11088.754 -11240.853 -11240.853 294.24461 294.24461 69610.985 69610.985 131.41419 131.41419 Loop time of 22.7782 on 1 procs for 1000 steps with 4000 atoms Performance: 3.793 ns/day, 6.327 hours/ns, 43.902 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.119 | 22.119 | 22.119 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09775 | 0.09775 | 0.09775 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52124 | 0.52124 | 0.52124 | 0.0 | 2.29 Other | | 0.04015 | | | 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: 364740 ave 364740 max 364740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364740 Ave neighs/atom = 91.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.142409954299, Press = 6.85975006467595 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11088.754 -11088.754 -11240.853 -11240.853 294.24461 294.24461 69610.985 69610.985 131.41419 131.41419 13000 -11093.659 -11093.659 -11246.777 -11246.777 296.21674 296.21674 69634.036 69634.036 -773.95294 -773.95294 Loop time of 21.6682 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.150 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.093 | 21.093 | 21.093 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087574 | 0.087574 | 0.087574 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44772 | 0.44772 | 0.44772 | 0.0 | 2.07 Other | | 0.03996 | | | 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: 366256 ave 366256 max 366256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366256 Ave neighs/atom = 91.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09441848044, Press = -2.82827793041651 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11093.659 -11093.659 -11246.777 -11246.777 296.21674 296.21674 69634.036 69634.036 -773.95294 -773.95294 14000 -11089.714 -11089.714 -11243.984 -11243.984 298.44477 298.44477 69606.915 69606.915 -62.159143 -62.159143 Loop time of 21.9251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.610 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.269 | 21.269 | 21.269 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077329 | 0.077329 | 0.077329 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51904 | 0.51904 | 0.51904 | 0.0 | 2.37 Other | | 0.06008 | | | 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: 364572 ave 364572 max 364572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364572 Ave neighs/atom = 91.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.089452112615, Press = 5.23429848746637 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11089.714 -11089.714 -11243.984 -11243.984 298.44477 298.44477 69606.915 69606.915 -62.159143 -62.159143 15000 -11094.701 -11094.701 -11244.379 -11244.379 289.56113 289.56113 69565.648 69565.648 455.80354 455.80354 Loop time of 20.9984 on 1 procs for 1000 steps with 4000 atoms Performance: 4.115 ns/day, 5.833 hours/ns, 47.623 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 | 20.316 | 20.316 | 20.316 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057819 | 0.057819 | 0.057819 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56447 | 0.56447 | 0.56447 | 0.0 | 2.69 Other | | 0.06041 | | | 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: 364964 ave 364964 max 364964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364964 Ave neighs/atom = 91.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955444307362, Press = 1.59181789304187 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11094.701 -11094.701 -11244.379 -11244.379 289.56113 289.56113 69565.648 69565.648 455.80354 455.80354 16000 -11089.296 -11089.296 -11240.148 -11240.148 291.83225 291.83225 69676.364 69676.364 -782.93406 -782.93406 Loop time of 21.7473 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.983 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48179 | 0.48179 | 0.48179 | 0.0 | 2.22 Other | | 0.04 | | | 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: 365754 ave 365754 max 365754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365754 Ave neighs/atom = 91.4385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00200518594, Press = 2.26544843117907 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11089.296 -11089.296 -11240.148 -11240.148 291.83225 291.83225 69676.364 69676.364 -782.93406 -782.93406 17000 -11091.021 -11091.021 -11244.86 -11244.86 297.61088 297.61088 69591.104 69591.104 34.579607 34.579607 Loop time of 20.9772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.119 ns/day, 5.827 hours/ns, 47.671 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 | 20.423 | 20.423 | 20.423 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41515 | 0.41515 | 0.41515 | 0.0 | 1.98 Other | | 0.1005 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365182 ave 365182 max 365182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365182 Ave neighs/atom = 91.2955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905279902537, Press = 4.10256015210209 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11091.021 -11091.021 -11244.86 -11244.86 297.61088 297.61088 69591.104 69591.104 34.579607 34.579607 18000 -11090.233 -11090.233 -11244.317 -11244.317 298.08637 298.08637 69630.596 69630.596 -469.38022 -469.38022 Loop time of 20.665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.181 ns/day, 5.740 hours/ns, 48.391 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.063 | 20.063 | 20.063 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37111 | 0.37111 | 0.37111 | 0.0 | 1.80 Other | | 0.08336 | | | 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: 365620 ave 365620 max 365620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365620 Ave neighs/atom = 91.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931474999997, Press = 1.72049538496772 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11090.233 -11090.233 -11244.317 -11244.317 298.08637 298.08637 69630.596 69630.596 -469.38022 -469.38022 19000 -11093.841 -11093.841 -11243.232 -11243.232 289.00602 289.00602 69615.186 69615.186 -201.32893 -201.32893 Loop time of 20.6568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.183 ns/day, 5.738 hours/ns, 48.410 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 | 20.157 | 20.157 | 20.157 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058071 | 0.058071 | 0.058071 | 0.0 | 0.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.37936 | 0.37936 | 0.37936 | 0.0 | 1.84 Other | | 0.06188 | | | 0.30 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: 365150 ave 365150 max 365150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365150 Ave neighs/atom = 91.2875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856706136809, Press 0.773501040764704 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11065.955 -11065.955 -11230.992 -11230.992 319.27443 319.27443 69698.674 69698.674 7.545151 7.545151 20000 -11072.059 -11072.059 -11234.716 -11234.716 314.67175 314.67175 69661.758 69661.758 90.630301 90.630301 Loop time of 21.2746 on 1 procs for 1000 steps with 4000 atoms Performance: 4.061 ns/day, 5.910 hours/ns, 47.004 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.707 | 20.707 | 20.707 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097593 | 0.097593 | 0.097593 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44967 | 0.44967 | 0.44967 | 0.0 | 2.11 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: 366448 ave 366448 max 366448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366448 Ave neighs/atom = 91.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.653443358499, Press = 1.22424145305335 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11072.059 -11072.059 -11234.716 -11234.716 314.67175 314.67175 69661.758 69661.758 90.630301 90.630301 21000 -11069.283 -11069.283 -11230.079 -11230.079 311.07171 311.07171 69707.887 69707.887 -137.17097 -137.17097 Loop time of 21.7931 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.054 hours/ns, 45.886 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.264 | 21.264 | 21.264 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098127 | 0.098127 | 0.098127 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39109 | 0.39109 | 0.39109 | 0.0 | 1.79 Other | | 0.04003 | | | 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: 366152 ave 366152 max 366152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366152 Ave neighs/atom = 91.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529775468351, Press = -0.96011108019417 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11069.283 -11069.283 -11230.079 -11230.079 311.07171 311.07171 69707.887 69707.887 -137.17097 -137.17097 22000 -11073.323 -11073.323 -11234.856 -11234.856 312.49575 312.49575 69650.382 69650.382 277.30497 277.30497 Loop time of 21.7534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 timesteps/s 35.6% CPU use with 1 M tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.537 | 20.537 | 20.537 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097737 | 0.097737 | 0.097737 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43142 | 0.43142 | 0.43142 | 0.0 | 2.04 Other | | 0.08028 | | | 0.38 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: 367126 ave 367126 max 367126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367126 Ave neighs/atom = 91.7815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712430496254, Press = 0.714064472727902 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11091.389 -11091.389 -11241.299 -11241.299 290.01003 290.01003 69651.629 69651.629 -517.19108 -517.19108 23000 -11088.959 -11088.959 -11241.918 -11241.918 295.90907 295.90907 69605.964 69605.964 115.84338 115.84338 Loop time of 21.0592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.485 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.445 | 20.445 | 20.445 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41803 | 0.41803 | 0.41803 | 0.0 | 1.99 Other | | 0.06048 | | | 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: 364884 ave 364884 max 364884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364884 Ave neighs/atom = 91.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711045926765, Press = 3.33864474216726 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11088.959 -11088.959 -11241.918 -11241.918 295.90907 295.90907 69605.964 69605.964 115.84338 115.84338 24000 -11092.82 -11092.82 -11243.311 -11243.311 291.13417 291.13417 69585.938 69585.938 239.30733 239.30733 Loop time of 20.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.680 hours/ns, 48.909 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23526 | 0.23526 | 0.23526 | 0.0 | 1.15 Other | | 0.04012 | | | 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: 365454 ave 365454 max 365454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365454 Ave neighs/atom = 91.3635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.68137196768, Press = -0.00215041301946034 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11092.82 -11092.82 -11243.311 -11243.311 291.13417 291.13417 69585.938 69585.938 239.30733 239.30733 25000 -11093.191 -11093.191 -11244.452 -11244.452 292.62375 292.62375 69634.888 69634.888 -579.91463 -579.91463 Loop time of 20.6705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.180 ns/day, 5.742 hours/ns, 48.378 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 | 19.972 | 19.972 | 19.972 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15722 | 0.15722 | 0.15722 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52078 | 0.52078 | 0.52078 | 0.0 | 2.52 Other | | 0.02012 | | | 0.10 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: 365668 ave 365668 max 365668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365668 Ave neighs/atom = 91.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.617924754651, Press = 1.60891870353388 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11093.191 -11093.191 -11244.452 -11244.452 292.62375 292.62375 69634.888 69634.888 -579.91463 -579.91463 26000 -11090.384 -11090.384 -11244.952 -11244.952 299.0227 299.0227 69491.25 69491.25 1498.5352 1498.5352 Loop time of 20.5872 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.719 hours/ns, 48.574 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05761 | 0.05761 | 0.05761 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34984 | 0.34984 | 0.34984 | 0.0 | 1.70 Other | | 0.04796 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364926 ave 364926 max 364926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364926 Ave neighs/atom = 91.2315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.647375753521, Press = 1.92300027974876 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11090.384 -11090.384 -11244.952 -11244.952 299.0227 299.0227 69491.25 69491.25 1498.5352 1498.5352 27000 -11093.063 -11093.063 -11240.963 -11240.963 286.12116 286.12116 69695.034 69695.034 -1165.9805 -1165.9805 Loop time of 20.6283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.730 hours/ns, 48.477 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 | 20.088 | 20.088 | 20.088 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067662 | 0.067662 | 0.067662 | 0.0 | 0.33 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.37232 | 0.37232 | 0.37232 | 0.0 | 1.80 Other | | 0.1007 | | | 0.49 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: 366706 ave 366706 max 366706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366706 Ave neighs/atom = 91.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.631974412693, Press = -0.081844626332355 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11093.063 -11093.063 -11240.963 -11240.963 286.12116 286.12116 69695.034 69695.034 -1165.9805 -1165.9805 28000 -11091.928 -11091.928 -11242.797 -11242.797 291.86474 291.86474 69625.601 69625.601 -306.43095 -306.43095 Loop time of 19.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.116 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.386 | 19.386 | 19.386 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057216 | 0.057216 | 0.057216 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47004 | 0.47004 | 0.47004 | 0.0 | 2.36 Other | | 0.04012 | | | 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: 364792 ave 364792 max 364792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364792 Ave neighs/atom = 91.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.58049605311, Press = 2.1437225820375 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11091.928 -11091.928 -11242.797 -11242.797 291.86474 291.86474 69625.601 69625.601 -306.43095 -306.43095 29000 -11089.583 -11089.583 -11239.898 -11239.898 290.7944 290.7944 69606.767 69606.767 220.95306 220.95306 Loop time of 20.0012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.556 hours/ns, 49.997 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 | 19.413 | 19.413 | 19.413 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097484 | 0.097484 | 0.097484 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41093 | 0.41093 | 0.41093 | 0.0 | 2.05 Other | | 0.07995 | | | 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: 365722 ave 365722 max 365722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365722 Ave neighs/atom = 91.4305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.554809013627, Press = 1.32517865468158 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11089.583 -11089.583 -11239.898 -11239.898 290.7944 290.7944 69606.767 69606.767 220.95306 220.95306 30000 -11086.968 -11086.968 -11240.18 -11240.18 296.39893 296.39893 69629.815 69629.815 -94.420221 -94.420221 Loop time of 21.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.076 ns/day, 5.888 hours/ns, 47.177 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.627 | 20.627 | 20.627 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11762 | 0.11762 | 0.11762 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37152 | 0.37152 | 0.37152 | 0.0 | 1.75 Other | | 0.08033 | | | 0.38 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: 365578 ave 365578 max 365578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365578 Ave neighs/atom = 91.3945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569678932677, Press = 1.22116225191566 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11086.968 -11086.968 -11240.18 -11240.18 296.39893 296.39893 69629.815 69629.815 -94.420221 -94.420221 31000 -11091.926 -11091.926 -11241.887 -11241.887 290.10978 290.10978 69584.347 69584.347 386.1835 386.1835 Loop time of 20.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 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 | 19.568 | 19.568 | 19.568 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077221 | 0.077221 | 0.077221 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44248 | 0.44248 | 0.44248 | 0.0 | 2.20 Other | | 0.04005 | | | 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: 365864 ave 365864 max 365864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365864 Ave neighs/atom = 91.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.595946734097, Press = -0.24493636553037 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11091.926 -11091.926 -11241.887 -11241.887 290.10978 290.10978 69584.347 69584.347 386.1835 386.1835 32000 -11093.798 -11093.798 -11243.413 -11243.413 289.44072 289.44072 69679.185 69679.185 -1144.2195 -1144.2195 Loop time of 20.3632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.108 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.685 | 19.685 | 19.685 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52093 | 0.52093 | 0.52093 | 0.0 | 2.56 Other | | 0.04011 | | | 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: 365726 ave 365726 max 365726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365726 Ave neighs/atom = 91.4315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.638424496804, Press = 1.54635164251851 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11093.798 -11093.798 -11243.413 -11243.413 289.44072 289.44072 69679.185 69679.185 -1144.2195 -1144.2195 33000 -11091.371 -11091.371 -11241.059 -11241.059 289.58297 289.58297 69561.056 69561.056 792.30388 792.30388 Loop time of 20.0912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.773 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 | 19.542 | 19.542 | 19.542 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097575 | 0.097575 | 0.097575 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41135 | 0.41135 | 0.41135 | 0.0 | 2.05 Other | | 0.04009 | | | 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: 364328 ave 364328 max 364328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364328 Ave neighs/atom = 91.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.602737517873, Press = 2.04658043109228 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11091.371 -11091.371 -11241.059 -11241.059 289.58297 289.58297 69561.056 69561.056 792.30388 792.30388 34000 -11093.439 -11093.439 -11245.224 -11245.224 293.6381 293.6381 69674.352 69674.352 -1197.7526 -1197.7526 Loop time of 18.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.763 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 | 18.475 | 18.475 | 18.475 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097224 | 0.097224 | 0.097224 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36068 | 0.36068 | 0.36068 | 0.0 | 1.90 Other | | 0.02003 | | | 0.11 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: 366176 ave 366176 max 366176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366176 Ave neighs/atom = 91.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.606444718264, Press = -0.136964662344732 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11093.439 -11093.439 -11245.224 -11245.224 293.6381 293.6381 69674.352 69674.352 -1197.7526 -1197.7526 35000 -11087.618 -11087.618 -11241.366 -11241.366 297.43686 297.43686 69665.045 69665.045 -678.63829 -678.63829 Loop time of 19.7079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.741 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097403 | 0.097403 | 0.097403 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52074 | 0.52074 | 0.52074 | 0.0 | 2.64 Other | | 0.03991 | | | 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: 364084 ave 364084 max 364084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364084 Ave neighs/atom = 91.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.579809638826, Press = 1.69451091589701 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11087.618 -11087.618 -11241.366 -11241.366 297.43686 297.43686 69665.045 69665.045 -678.63829 -678.63829 36000 -11093.908 -11093.908 -11246.352 -11246.352 294.91463 294.91463 69592.427 69592.427 -145.84518 -145.84518 Loop time of 19.9093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.228 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 | 19.426 | 19.426 | 19.426 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077895 | 0.077895 | 0.077895 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36538 | 0.36538 | 0.36538 | 0.0 | 1.84 Other | | 0.04005 | | | 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: 364902 ave 364902 max 364902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364902 Ave neighs/atom = 91.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.602377085803, Press = -0.42741161045094 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11093.908 -11093.908 -11246.352 -11246.352 294.91463 294.91463 69592.427 69592.427 -145.84518 -145.84518 37000 -11087.057 -11087.057 -11241.995 -11241.995 299.73842 299.73842 69677.553 69677.553 -897.43273 -897.43273 Loop time of 20.9075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.830 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 | 20.328 | 20.328 | 20.328 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037802 | 0.037802 | 0.037802 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50159 | 0.50159 | 0.50159 | 0.0 | 2.40 Other | | 0.04047 | | | 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: 364954 ave 364954 max 364954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364954 Ave neighs/atom = 91.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.664269288178, Press = 1.85788193896611 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11087.057 -11087.057 -11241.995 -11241.995 299.73842 299.73842 69677.553 69677.553 -897.43273 -897.43273 38000 -11091.989 -11091.989 -11245.606 -11245.606 297.18096 297.18096 69534.537 69534.537 838.12493 838.12493 Loop time of 20.3546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.245 ns/day, 5.654 hours/ns, 49.129 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14491 | 0.14491 | 0.14491 | 0.0 | 0.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42366 | 0.42366 | 0.42366 | 0.0 | 2.08 Other | | 0.07049 | | | 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: 364696 ave 364696 max 364696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364696 Ave neighs/atom = 91.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.697119896582, Press = 0.486448009470262 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11091.989 -11091.989 -11245.606 -11245.606 297.18096 297.18096 69534.537 69534.537 838.12493 838.12493 39000 -11092.694 -11092.694 -11243.03 -11243.03 290.83611 290.83611 69626.24 69626.24 -317.01789 -317.01789 Loop time of 20.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.282 ns/day, 5.605 hours/ns, 49.556 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0778 | 0.0778 | 0.0778 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47124 | 0.47124 | 0.47124 | 0.0 | 2.34 Other | | 0.06069 | | | 0.30 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: 365372 ave 365372 max 365372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365372 Ave neighs/atom = 91.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.691769232119, Press = 1.11857730128534 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11092.694 -11092.694 -11243.03 -11243.03 290.83611 290.83611 69626.24 69626.24 -317.01789 -317.01789 40000 -11087.32 -11087.32 -11241.028 -11241.028 297.3589 297.3589 69632.258 69632.258 -151.39141 -151.39141 Loop time of 20.2295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.433 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.771 | 19.771 | 19.771 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05747 | 0.05747 | 0.05747 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 1.68 Other | | 0.06012 | | | 0.30 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: 365244 ave 365244 max 365244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365244 Ave neighs/atom = 91.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703159880662, Press = 0.861445500932671 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11087.32 -11087.32 -11241.028 -11241.028 297.3589 297.3589 69632.258 69632.258 -151.39141 -151.39141 41000 -11093.662 -11093.662 -11244.891 -11244.891 292.56265 292.56265 69523.117 69523.117 971.33611 971.33611 Loop time of 19.7352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.671 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.184 | 19.184 | 19.184 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057517 | 0.057517 | 0.057517 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43399 | 0.43399 | 0.43399 | 0.0 | 2.20 Other | | 0.06011 | | | 0.30 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: 365734 ave 365734 max 365734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365734 Ave neighs/atom = 91.4335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711300253701, Press = 1.39148949985858 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11093.662 -11093.662 -11244.891 -11244.891 292.56265 292.56265 69523.117 69523.117 971.33611 971.33611 42000 -11087.662 -11087.662 -11240.919 -11240.919 296.48515 296.48515 69645.357 69645.357 -381.35808 -381.35808 Loop time of 20.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.239 ns/day, 5.661 hours/ns, 49.067 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 | 19.67 | 19.67 | 19.67 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11761 | 0.11761 | 0.11761 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49184 | 0.49184 | 0.49184 | 0.0 | 2.41 Other | | 0.1009 | | | 0.50 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: 366146 ave 366146 max 366146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366146 Ave neighs/atom = 91.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743658208464, Press = 0.225725799799136 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11087.662 -11087.662 -11240.919 -11240.919 296.48515 296.48515 69645.357 69645.357 -381.35808 -381.35808 43000 -11089.964 -11089.964 -11240.944 -11240.944 292.08175 292.08175 69637.573 69637.573 -240.4693 -240.4693 Loop time of 20.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.655 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 | 19.964 | 19.964 | 19.964 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097505 | 0.097505 | 0.097505 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41065 | 0.41065 | 0.41065 | 0.0 | 2.00 Other | | 0.0803 | | | 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: 365542 ave 365542 max 365542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365542 Ave neighs/atom = 91.3855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813419056409, Press = 1.96447012477456 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11089.964 -11089.964 -11240.944 -11240.944 292.08175 292.08175 69637.573 69637.573 -240.4693 -240.4693 44000 -11090.419 -11090.419 -11243.086 -11243.086 295.34309 295.34309 69542.982 69542.982 903.04712 903.04712 Loop time of 20.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.364 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 | 20.19 | 20.19 | 20.19 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 1.41 Other | | 0.06 | | | 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: 365224 ave 365224 max 365224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365224 Ave neighs/atom = 91.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819145013679, Press = 0.561342991466829 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11090.419 -11090.419 -11243.086 -11243.086 295.34309 295.34309 69542.982 69542.982 903.04712 903.04712 45000 -11089.346 -11089.346 -11240.9 -11240.9 293.19308 293.19308 69652.666 69652.666 -476.71051 -476.71051 Loop time of 20.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.227 ns/day, 5.677 hours/ns, 48.927 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.02 | 20.02 | 20.02 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058192 | 0.058192 | 0.058192 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.57 Other | | 0.03999 | | | 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: 365864 ave 365864 max 365864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365864 Ave neighs/atom = 91.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873129100316, Press = 0.901167382096067 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11089.346 -11089.346 -11240.9 -11240.9 293.19308 293.19308 69652.666 69652.666 -476.71051 -476.71051 46000 -11091.619 -11091.619 -11240.754 -11240.754 288.51182 288.51182 69581.75 69581.75 460.17245 460.17245 Loop time of 20.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 4.249 ns/day, 5.649 hours/ns, 49.173 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.668 | 19.668 | 19.668 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50034 | 0.50034 | 0.50034 | 0.0 | 2.46 Other | | 0.02022 | | | 0.10 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: 364854 ave 364854 max 364854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364854 Ave neighs/atom = 91.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87892593104, Press = 1.29238405360651 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11091.619 -11091.619 -11240.754 -11240.754 288.51182 288.51182 69581.75 69581.75 460.17245 460.17245 47000 -11089.331 -11089.331 -11242.238 -11242.238 295.80862 295.80862 69622.679 69622.679 -155.06835 -155.06835 Loop time of 20.5809 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.589 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 | 20.04 | 20.04 | 20.04 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077769 | 0.077769 | 0.077769 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34235 | 0.34235 | 0.34235 | 0.0 | 1.66 Other | | 0.1205 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366120 ave 366120 max 366120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366120 Ave neighs/atom = 91.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881876607314, Press = 0.43712460236297 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11089.331 -11089.331 -11242.238 -11242.238 295.80862 295.80862 69622.679 69622.679 -155.06835 -155.06835 48000 -11090.815 -11090.815 -11241.802 -11241.802 292.09529 292.09529 69593.686 69593.686 283.19942 283.19942 Loop time of 20.3248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.251 ns/day, 5.646 hours/ns, 49.201 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.787 | 19.787 | 19.787 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34073 | 0.34073 | 0.34073 | 0.0 | 1.68 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: 365236 ave 365236 max 365236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365236 Ave neighs/atom = 91.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887101366796, Press = 1.13457864450392 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11090.815 -11090.815 -11241.802 -11241.802 292.09529 292.09529 69593.686 69593.686 283.19942 283.19942 49000 -11093.38 -11093.38 -11244.618 -11244.618 292.58016 292.58016 69580.993 69580.993 147.01643 147.01643 Loop time of 21.2138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.073 ns/day, 5.893 hours/ns, 47.139 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.573 | 20.573 | 20.573 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48255 | 0.48255 | 0.48255 | 0.0 | 2.27 Other | | 0.04036 | | | 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: 365808 ave 365808 max 365808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365808 Ave neighs/atom = 91.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854455336758, Press = 0.66447927450306 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11093.38 -11093.38 -11244.618 -11244.618 292.58016 292.58016 69580.993 69580.993 147.01643 147.01643 50000 -11092.92 -11092.92 -11243.072 -11243.072 290.47998 290.47998 69579.017 69579.017 336.46213 336.46213 Loop time of 20.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.685 hours/ns, 48.861 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.049 | 20.049 | 20.049 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057117 | 0.057117 | 0.057117 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32033 | 0.32033 | 0.32033 | 0.0 | 1.57 Other | | 0.03998 | | | 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: 365272 ave 365272 max 365272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365272 Ave neighs/atom = 91.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856008428572, Press = 1.07310414586655 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11092.92 -11092.92 -11243.072 -11243.072 290.47998 290.47998 69579.017 69579.017 336.46213 336.46213 51000 -11087.734 -11087.734 -11241.982 -11241.982 298.40387 298.40387 69610.593 69610.593 73.031444 73.031444 Loop time of 19.7965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.514 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 | 19.241 | 19.241 | 19.241 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13733 | 0.13733 | 0.13733 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37829 | 0.37829 | 0.37829 | 0.0 | 1.91 Other | | 0.04035 | | | 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: 365916 ave 365916 max 365916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365916 Ave neighs/atom = 91.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883654996745, Press = -0.339745597205863 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11087.734 -11087.734 -11241.982 -11241.982 298.40387 298.40387 69610.593 69610.593 73.031444 73.031444 52000 -11092.345 -11092.345 -11244.993 -11244.993 295.30757 295.30757 69649.451 69649.451 -793.05428 -793.05428 Loop time of 19.7132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.727 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 | 19.242 | 19.242 | 19.242 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098369 | 0.098369 | 0.098369 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33203 | 0.33203 | 0.33203 | 0.0 | 1.68 Other | | 0.04049 | | | 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: 365658 ave 365658 max 365658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365658 Ave neighs/atom = 91.4145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892480616132, Press = 0.346042612346119 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11092.345 -11092.345 -11244.993 -11244.993 295.30757 295.30757 69649.451 69649.451 -793.05428 -793.05428 53000 -11090.397 -11090.397 -11241.354 -11241.354 292.03623 292.03623 69570.192 69570.192 655.11556 655.11556 Loop time of 18.935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.812 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.387 | 18.387 | 18.387 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077389 | 0.077389 | 0.077389 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43035 | 0.43035 | 0.43035 | 0.0 | 2.27 Other | | 0.03989 | | | 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: 364816 ave 364816 max 364816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364816 Ave neighs/atom = 91.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881677619856, Press = 1.06780293448592 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11090.397 -11090.397 -11241.354 -11241.354 292.03623 292.03623 69570.192 69570.192 655.11556 655.11556 54000 -11094.4 -11094.4 -11241.771 -11241.771 285.09849 285.09849 69571.514 69571.514 545.40075 545.40075 Loop time of 19.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.856 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 | 18.746 | 18.746 | 18.746 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077237 | 0.077237 | 0.077237 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40072 | 0.40072 | 0.40072 | 0.0 | 2.08 Other | | 0.05994 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366202 ave 366202 max 366202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366202 Ave neighs/atom = 91.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872390717837, Press = -0.0728882998380601 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11094.4 -11094.4 -11241.771 -11241.771 285.09849 285.09849 69571.514 69571.514 545.40075 545.40075 55000 -11087.411 -11087.411 -11237.217 -11237.217 289.81122 289.81122 69669.763 69669.763 -391.29512 -391.29512 Loop time of 18.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.200 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 | 17.944 | 17.944 | 17.944 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056913 | 0.056913 | 0.056913 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40946 | 0.40946 | 0.40946 | 0.0 | 2.22 Other | | 0.04007 | | | 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: 365976 ave 365976 max 365976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365976 Ave neighs/atom = 91.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835532682432, Press = 0.711191560857695 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11087.411 -11087.411 -11237.217 -11237.217 289.81122 289.81122 69669.763 69669.763 -391.29512 -391.29512 56000 -11088.319 -11088.319 -11240.275 -11240.275 293.9688 293.9688 69567.111 69567.111 827.58255 827.58255 Loop time of 19.6045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.009 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.106 | 19.106 | 19.106 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077255 | 0.077255 | 0.077255 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36111 | 0.36111 | 0.36111 | 0.0 | 1.84 Other | | 0.06019 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365326 ave 365326 max 365326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365326 Ave neighs/atom = 91.3315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834806155207, Press = 1.84877742251325 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11088.319 -11088.319 -11240.275 -11240.275 293.9688 293.9688 69567.111 69567.111 827.58255 827.58255 57000 -11094.068 -11094.068 -11243.618 -11243.618 289.31405 289.31405 69626.861 69626.861 -430.71802 -430.71802 Loop time of 20.0264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.934 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 | 19.52 | 19.52 | 19.52 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.53 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38095 | 0.38095 | 0.38095 | 0.0 | 1.90 Other | | 0.0201 | | | 0.10 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: 365940 ave 365940 max 365940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365940 Ave neighs/atom = 91.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8194173508, Press = 0.284854574355608 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11094.068 -11094.068 -11243.618 -11243.618 289.31405 289.31405 69626.861 69626.861 -430.71802 -430.71802 58000 -11090.238 -11090.238 -11241.998 -11241.998 293.58938 293.58938 69597.793 69597.793 194.1212 194.1212 Loop time of 18.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.217 hours/ns, 53.250 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 | 18.362 | 18.362 | 18.362 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076749 | 0.076749 | 0.076749 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30033 | 0.30033 | 0.30033 | 0.0 | 1.60 Other | | 0.03992 | | | 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: 365490 ave 365490 max 365490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365490 Ave neighs/atom = 91.3725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810289847597, Press = 0.811581788800742 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11090.238 -11090.238 -11241.998 -11241.998 293.58938 293.58938 69597.793 69597.793 194.1212 194.1212 59000 -11095.516 -11095.516 -11247.685 -11247.685 294.3826 294.3826 69562.548 69562.548 172.25825 172.25825 Loop time of 19.7074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.742 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 | 19.18 | 19.18 | 19.18 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07707 | 0.07707 | 0.07707 | 0.0 | 0.39 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.43043 | 0.43043 | 0.43043 | 0.0 | 2.18 Other | | 0.02001 | | | 0.10 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: 365750 ave 365750 max 365750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365750 Ave neighs/atom = 91.4375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780833447477, Press = 0.371596865525757 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11095.516 -11095.516 -11247.685 -11247.685 294.3826 294.3826 69562.548 69562.548 172.25825 172.25825 60000 -11088.91 -11088.91 -11239.322 -11239.322 290.98264 290.98264 69632.325 69632.325 -66.944782 -66.944782 Loop time of 18.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.183 hours/ns, 53.597 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.967 | 17.967 | 17.967 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48248 | 0.48248 | 0.48248 | 0.0 | 2.59 Other | | 0.07009 | | | 0.38 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: 364922 ave 364922 max 364922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364922 Ave neighs/atom = 91.2305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800713286597, Press = 0.936790318996906 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11088.91 -11088.91 -11239.322 -11239.322 290.98264 290.98264 69632.325 69632.325 -66.944782 -66.944782 61000 -11090.053 -11090.053 -11241.918 -11241.918 293.79203 293.79203 69509.682 69509.682 1483.9357 1483.9357 Loop time of 19.4254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.396 hours/ns, 51.479 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 | 18.75 | 18.75 | 18.75 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097935 | 0.097935 | 0.097935 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53736 | 0.53736 | 0.53736 | 0.0 | 2.77 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: 365934 ave 365934 max 365934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365934 Ave neighs/atom = 91.4835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812246958374, Press = 0.205249857029639 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11090.053 -11090.053 -11241.918 -11241.918 293.79203 293.79203 69509.682 69509.682 1483.9357 1483.9357 62000 -11085.497 -11085.497 -11240.724 -11240.724 300.29661 300.29661 69688.363 69688.363 -926.65171 -926.65171 Loop time of 19.4653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.373 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 | 18.998 | 18.998 | 18.998 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29589 | 0.29589 | 0.29589 | 0.0 | 1.52 Other | | 0.03492 | | | 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: 366324 ave 366324 max 366324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366324 Ave neighs/atom = 91.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874655088224, Press = 0.449675407453024 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11085.497 -11085.497 -11240.724 -11240.724 300.29661 300.29661 69688.363 69688.363 -926.65171 -926.65171 63000 -11096.784 -11096.784 -11246.379 -11246.379 289.40072 289.40072 69543.302 69543.302 475.62513 475.62513 Loop time of 18.3399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.526 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 | 17.883 | 17.883 | 17.883 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097031 | 0.097031 | 0.097031 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32014 | 0.32014 | 0.32014 | 0.0 | 1.75 Other | | 0.03987 | | | 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: 364976 ave 364976 max 364976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364976 Ave neighs/atom = 91.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867610784789, Press = 0.624218232786016 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11096.784 -11096.784 -11246.379 -11246.379 289.40072 289.40072 69543.302 69543.302 475.62513 475.62513 64000 -11091.451 -11091.451 -11241.122 -11241.122 289.54966 289.54966 69654.155 69654.155 -588.64309 -588.64309 Loop time of 20.2748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.632 hours/ns, 49.322 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.647 | 19.647 | 19.647 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14778 | 0.14778 | 0.14778 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40063 | 0.40063 | 0.40063 | 0.0 | 1.98 Other | | 0.0791 | | | 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: 365686 ave 365686 max 365686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365686 Ave neighs/atom = 91.4215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871239305581, Press = 0.149979900981285 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11091.451 -11091.451 -11241.122 -11241.122 289.54966 289.54966 69654.155 69654.155 -588.64309 -588.64309 65000 -11094.132 -11094.132 -11243.754 -11243.754 289.45391 289.45391 69573.082 69573.082 317.80078 317.80078 Loop time of 18.832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.101 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.343 | 18.343 | 18.343 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097494 | 0.097494 | 0.097494 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34176 | 0.34176 | 0.34176 | 0.0 | 1.81 Other | | 0.05017 | | | 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: 365302 ave 365302 max 365302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365302 Ave neighs/atom = 91.3255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855655220413, Press = 0.358597468423019 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11094.132 -11094.132 -11243.754 -11243.754 289.45391 289.45391 69573.082 69573.082 317.80078 317.80078 66000 -11094.348 -11094.348 -11241.908 -11241.908 285.46594 285.46594 69614.67 69614.67 -118.75295 -118.75295 Loop time of 18.7981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.197 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076879 | 0.076879 | 0.076879 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44042 | 0.44042 | 0.44042 | 0.0 | 2.34 Other | | 0.01986 | | | 0.11 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: 366016 ave 366016 max 366016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366016 Ave neighs/atom = 91.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877485050941, Press = 0.836254697884135 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11094.348 -11094.348 -11241.908 -11241.908 285.46594 285.46594 69614.67 69614.67 -118.75295 -118.75295 67000 -11085.836 -11085.836 -11239.566 -11239.566 297.40093 297.40093 69562.555 69562.555 928.49849 928.49849 Loop time of 18.6675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.185 hours/ns, 53.569 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 | 18.168 | 18.168 | 18.168 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097457 | 0.097457 | 0.097457 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37145 | 0.37145 | 0.37145 | 0.0 | 1.99 Other | | 0.03034 | | | 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: 365710 ave 365710 max 365710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365710 Ave neighs/atom = 91.4275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898145716965, Press = -0.171127594600159 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11085.836 -11085.836 -11239.566 -11239.566 297.40093 297.40093 69562.555 69562.555 928.49849 928.49849 68000 -11092.646 -11092.646 -11241.801 -11241.801 288.54979 288.54979 69625.283 69625.283 -268.48319 -268.48319 Loop time of 19.083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.403 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057377 | 0.057377 | 0.057377 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33312 | 0.33312 | 0.33312 | 0.0 | 1.75 Other | | 0.02033 | | | 0.11 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: 366224 ave 366224 max 366224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366224 Ave neighs/atom = 91.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922601160718, Press = 0.903114440844827 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11092.646 -11092.646 -11241.801 -11241.801 288.54979 288.54979 69625.283 69625.283 -268.48319 -268.48319 69000 -11092.305 -11092.305 -11242.57 -11242.57 290.69707 290.69707 69577.067 69577.067 425.14443 425.14443 Loop time of 19.0376 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.288 hours/ns, 52.528 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077352 | 0.077352 | 0.077352 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57132 | 0.57132 | 0.57132 | 0.0 | 3.00 Other | | 0.06035 | | | 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: 365576 ave 365576 max 365576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365576 Ave neighs/atom = 91.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928991384086, Press = 0.233445913727037 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11092.305 -11092.305 -11242.57 -11242.57 290.69707 290.69707 69577.067 69577.067 425.14443 425.14443 70000 -11086.621 -11086.621 -11239.898 -11239.898 296.52503 296.52503 69670.454 69670.454 -633.04325 -633.04325 Loop time of 18.6964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.193 hours/ns, 53.486 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 | 18.037 | 18.037 | 18.037 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46117 | 0.46117 | 0.46117 | 0.0 | 2.47 Other | | 0.08023 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365912 ave 365912 max 365912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365912 Ave neighs/atom = 91.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933090390966, Press = 0.885484472519683 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11086.621 -11086.621 -11239.898 -11239.898 296.52503 296.52503 69670.454 69670.454 -633.04325 -633.04325 71000 -11097.069 -11097.069 -11245.606 -11245.606 287.35598 287.35598 69452.901 69452.901 1908.7563 1908.7563 Loop time of 17.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.787 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.002 | 17.002 | 17.002 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076809 | 0.076809 | 0.076809 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47044 | 0.47044 | 0.47044 | 0.0 | 2.67 Other | | 0.05992 | | | 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: 365720 ave 365720 max 365720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365720 Ave neighs/atom = 91.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94950421652, Press = 0.102724734132712 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11097.069 -11097.069 -11245.606 -11245.606 287.35598 287.35598 69452.901 69452.901 1908.7563 1908.7563 72000 -11087.253 -11087.253 -11239.097 -11239.097 293.75279 293.75279 69693.091 69693.091 -929.67221 -929.67221 Loop time of 17.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.684 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.458 | 17.458 | 17.458 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057004 | 0.057004 | 0.057004 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42316 | 0.42316 | 0.42316 | 0.0 | 2.36 Other | | 0.02013 | | | 0.11 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: 366402 ave 366402 max 366402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366402 Ave neighs/atom = 91.6005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938608048173, Press = 0.302139097826094 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11087.253 -11087.253 -11239.097 -11239.097 293.75279 293.75279 69693.091 69693.091 -929.67221 -929.67221 73000 -11093.203 -11093.203 -11243.567 -11243.567 290.88828 290.88828 69598.666 69598.666 7.018702 7.018702 Loop time of 18.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.200 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 | 17.977 | 17.977 | 17.977 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036836 | 0.036836 | 0.036836 | 0.0 | 0.20 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.38648 | 0.38648 | 0.38648 | 0.0 | 2.09 Other | | 0.05027 | | | 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: 365562 ave 365562 max 365562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365562 Ave neighs/atom = 91.3905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957527529029, Press = 0.373482368878561 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11093.203 -11093.203 -11243.567 -11243.567 290.88828 290.88828 69598.666 69598.666 7.018702 7.018702 74000 -11093.505 -11093.505 -11242.813 -11242.813 288.84749 288.84749 69603.719 69603.719 27.009328 27.009328 Loop time of 17.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.368 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.044 | 17.044 | 17.044 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55242 | 0.55242 | 0.55242 | 0.0 | 3.11 Other | | 0.04021 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365234 ave 365234 max 365234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365234 Ave neighs/atom = 91.3085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958938616388, Press = 0.334000575116652 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11093.505 -11093.505 -11242.813 -11242.813 288.84749 288.84749 69603.719 69603.719 27.009328 27.009328 75000 -11082.083 -11082.083 -11235.325 -11235.325 296.45575 296.45575 69653.435 69653.435 71.970622 71.970622 Loop time of 18.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.127 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 | 17.866 | 17.866 | 17.866 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.45169 | 0.45169 | 0.45169 | 0.0 | 2.44 Other | | 0.02016 | | | 0.11 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: 365520 ave 365520 max 365520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365520 Ave neighs/atom = 91.38 Neighbor list builds = 0 Dangerous builds = 0 69605.2508605051 LAMMPS calculation completed