LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 22656.7650870723 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_906654900816_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8670.2224 -8670.2224 -8751.1375 -8751.1375 313.15 313.15 22656.765 22656.765 3814.6518 3814.6518 1000 -8584.885 -8584.885 -8664.0766 -8664.0766 306.47978 306.47978 22859.458 22859.458 3493.7971 3493.7971 Loop time of 80.1295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.258 hours/ns, 12.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.078 | 79.078 | 79.078 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21662 | 0.21662 | 0.21662 | 0.0 | 0.27 Output | 0.00034097 | 0.00034097 | 0.00034097 | 0.0 | 0.00 Modify | 0.72272 | 0.72272 | 0.72272 | 0.0 | 0.90 Other | | 0.1117 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180000.0 ave 180000 max 180000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180000 Ave neighs/atom = 90.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8584.885 -8584.885 -8664.0766 -8664.0766 306.47978 306.47978 22859.458 22859.458 3493.7971 3493.7971 2000 -8585.2753 -8585.2753 -8669.6645 -8669.6645 326.59508 326.59508 22887.716 22887.716 685.73256 685.73256 Loop time of 83.3516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.153 hours/ns, 11.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.27 | 82.27 | 82.27 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22287 | 0.22287 | 0.22287 | 0.0 | 0.27 Output | 0.00019315 | 0.00019315 | 0.00019315 | 0.0 | 0.00 Modify | 0.7483 | 0.7483 | 0.7483 | 0.0 | 0.90 Other | | 0.1102 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180192.0 ave 180192 max 180192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180192 Ave neighs/atom = 90.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8585.2753 -8585.2753 -8669.6645 -8669.6645 326.59508 326.59508 22887.716 22887.716 685.73256 685.73256 3000 -8587.2285 -8587.2285 -8666.5129 -8666.5129 306.83889 306.83889 22900.476 22900.476 7.1713952 7.1713952 Loop time of 68.7755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.104 hours/ns, 14.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.897 | 67.897 | 67.897 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18483 | 0.18483 | 0.18483 | 0.0 | 0.27 Output | 0.00027252 | 0.00027252 | 0.00027252 | 0.0 | 0.00 Modify | 0.59633 | 0.59633 | 0.59633 | 0.0 | 0.87 Other | | 0.09668 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180012.0 ave 180012 max 180012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180012 Ave neighs/atom = 90.006000 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) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8587.2285 -8587.2285 -8666.5129 -8666.5129 306.83889 306.83889 22900.476 22900.476 7.1713952 7.1713952 4000 -8584.144 -8584.144 -8668.0759 -8668.0759 324.82511 324.82511 22907.365 22907.365 -212.67705 -212.67705 Loop time of 67.6137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.782 hours/ns, 14.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.784 | 66.784 | 66.784 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17968 | 0.17968 | 0.17968 | 0.0 | 0.27 Output | 0.00028407 | 0.00028407 | 0.00028407 | 0.0 | 0.00 Modify | 0.56193 | 0.56193 | 0.56193 | 0.0 | 0.83 Other | | 0.08753 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180118.0 ave 18019 max 180109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180109 Ave neighs/atom = 90.054500 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) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8605.8828 -8605.8828 -8675.5224 -8675.5224 269.51277 269.51277 22881.533 22881.533 -718.06203 -718.06203 5000 -8609.6332 -8609.6332 -8680.5346 -8680.5346 274.39572 274.39572 22876.028 22876.028 -1174.6972 -1174.6972 Loop time of 65.6516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.237 hours/ns, 15.232 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.829 | 64.829 | 64.829 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17448 | 0.17448 | 0.17448 | 0.0 | 0.27 Output | 0.00023634 | 0.00023634 | 0.00023634 | 0.0 | 0.00 Modify | 0.55788 | 0.55788 | 0.55788 | 0.0 | 0.85 Other | | 0.08989 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180070.0 ave 180070 max 180070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180070 Ave neighs/atom = 90.035000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.024933011987, Press = -785.829655283624 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8609.6332 -8609.6332 -8680.5346 -8680.5346 274.39572 274.39572 22876.028 22876.028 -1174.6972 -1174.6972 6000 -8606.8192 -8606.8192 -8676.6986 -8676.6986 270.44044 270.44044 22828.549 22828.549 3366.6903 3366.6903 Loop time of 68.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.496 | 67.496 | 67.496 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.26 Output | 0.00023393 | 0.00023393 | 0.00023393 | 0.0 | 0.00 Modify | 0.6058 | 0.6058 | 0.6058 | 0.0 | 0.89 Other | | 0.09296 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180053.0 ave 180053 max 180053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180053 Ave neighs/atom = 90.026500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.324242416011, Press = -13.9341885596921 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8606.8192 -8606.8192 -8676.6986 -8676.6986 270.44044 270.44044 22828.549 22828.549 3366.6903 3366.6903 7000 -8606.8697 -8606.8697 -8676.7994 -8676.7994 270.63554 270.63554 22882.085 22882.085 -1018.5352 -1018.5352 Loop time of 70.9045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.696 hours/ns, 14.103 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.979 | 69.979 | 69.979 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18941 | 0.18941 | 0.18941 | 0.0 | 0.27 Output | 0.00015179 | 0.00015179 | 0.00015179 | 0.0 | 0.00 Modify | 0.64053 | 0.64053 | 0.64053 | 0.0 | 0.90 Other | | 0.09545 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180179.0 ave 180179 max 180179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180179 Ave neighs/atom = 90.089500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.476859386688, Press = 35.7842346225575 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8606.8697 -8606.8697 -8676.7994 -8676.7994 270.63554 270.63554 22882.085 22882.085 -1018.5352 -1018.5352 8000 -8605.9122 -8605.9122 -8678.6676 -8678.6676 281.57105 281.57105 22889.108 22889.108 -1687.0835 -1687.0835 Loop time of 59.3139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.457 ns/day, 16.476 hours/ns, 16.859 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.583 | 58.583 | 58.583 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1565 | 0.1565 | 0.1565 | 0.0 | 0.26 Output | 0.00015604 | 0.00015604 | 0.00015604 | 0.0 | 0.00 Modify | 0.49533 | 0.49533 | 0.49533 | 0.0 | 0.84 Other | | 0.07939 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180025.0 ave 180025 max 180025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180025 Ave neighs/atom = 90.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.795095071532, Press = -15.5852626121657 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8605.9122 -8605.9122 -8678.6676 -8678.6676 281.57105 281.57105 22889.108 22889.108 -1687.0835 -1687.0835 9000 -8606.723 -8606.723 -8677.8338 -8677.8338 275.20588 275.20588 22861.904 22861.904 219.0424 219.0424 Loop time of 57.3944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.943 hours/ns, 17.423 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.68 | 56.68 | 56.68 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.27 Output | 0.00014955 | 0.00014955 | 0.00014955 | 0.0 | 0.00 Modify | 0.48237 | 0.48237 | 0.48237 | 0.0 | 0.84 Other | | 0.07875 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180077.0 ave 180077 max 180077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180077 Ave neighs/atom = 90.038500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.664828415064, Press = -5.76874780341365 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8606.723 -8606.723 -8677.8338 -8677.8338 275.20588 275.20588 22861.904 22861.904 219.0424 219.0424 10000 -8607.5555 -8607.5555 -8677.9775 -8677.9775 272.54049 272.54049 22862.727 22862.727 230.98798 230.98798 Loop time of 48.3331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.788 ns/day, 13.426 hours/ns, 20.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.752 | 47.752 | 47.752 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.27 Output | 0.00014866 | 0.00014866 | 0.00014866 | 0.0 | 0.00 Modify | 0.38453 | 0.38453 | 0.38453 | 0.0 | 0.80 Other | | 0.06666 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180130.0 ave 180130 max 180130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180130 Ave neighs/atom = 90.065000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.851364302919, Press = -2.12011127025095 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8607.5555 -8607.5555 -8677.9775 -8677.9775 272.54049 272.54049 22862.727 22862.727 230.98798 230.98798 11000 -8609.0582 -8609.0582 -8678.0226 -8678.0226 266.89906 266.89906 22873.913 22873.913 -515.66087 -515.66087 Loop time of 49.6281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.741 ns/day, 13.786 hours/ns, 20.150 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.025 | 49.025 | 49.025 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.39999 | 0.39999 | 0.39999 | 0.0 | 0.81 Other | | 0.06956 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180127.0 ave 180127 max 180127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180127 Ave neighs/atom = 90.063500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.772497879968, Press = -0.150696158057373 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8609.0582 -8609.0582 -8678.0226 -8678.0226 266.89906 266.89906 22873.913 22873.913 -515.66087 -515.66087 12000 -8604.2311 -8604.2311 -8675.8733 -8675.8733 277.26285 277.26285 22889.698 22889.698 -1342.0465 -1342.0465 Loop time of 49.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.733 ns/day, 13.850 hours/ns, 20.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.254 | 49.254 | 49.254 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13361 | 0.13361 | 0.13361 | 0.0 | 0.27 Output | 0.00015046 | 0.00015046 | 0.00015046 | 0.0 | 0.00 Modify | 0.40231 | 0.40231 | 0.40231 | 0.0 | 0.81 Other | | 0.06989 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180043.0 ave 180043 max 180043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180043 Ave neighs/atom = 90.021500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.972326925741, Press = -7.80412921085427 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8604.2311 -8604.2311 -8675.8733 -8675.8733 277.26285 277.26285 22889.698 22889.698 -1342.0465 -1342.0465 13000 -8607.6951 -8607.6951 -8678.5782 -8678.5782 274.32509 274.32509 22830.681 22830.681 2835.931 2835.931 Loop time of 52.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.652 ns/day, 14.529 hours/ns, 19.119 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.67 | 51.67 | 51.67 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.27 Output | 0.00018888 | 0.00018888 | 0.00018888 | 0.0 | 0.00 Modify | 0.42445 | 0.42445 | 0.42445 | 0.0 | 0.81 Other | | 0.07109 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180014.0 ave 180014 max 180014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180014 Ave neighs/atom = 90.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.977835556582, Press = -2.70143656458919 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8607.6951 -8607.6951 -8678.5782 -8678.5782 274.32509 274.32509 22830.681 22830.681 2835.931 2835.931 14000 -8610.4075 -8610.4075 -8681.3489 -8681.3489 274.55051 274.55051 22878.437 22878.437 -1484.6675 -1484.6675 Loop time of 49.3526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.709 hours/ns, 20.262 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.759 | 48.759 | 48.759 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.27 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.39382 | 0.39382 | 0.39382 | 0.0 | 0.80 Other | | 0.06753 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180142.0 ave 180142 max 180142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180142 Ave neighs/atom = 90.071000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.94831436925, Press = 4.41540825461313 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8610.4075 -8610.4075 -8681.3489 -8681.3489 274.55051 274.55051 22878.437 22878.437 -1484.6675 -1484.6675 15000 -8606.7841 -8606.7841 -8679.8467 -8679.8467 282.75988 282.75988 22890.121 22890.121 -1952.3969 -1952.3969 Loop time of 49.7249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.738 ns/day, 13.812 hours/ns, 20.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.113 | 49.113 | 49.113 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13485 | 0.13485 | 0.13485 | 0.0 | 0.27 Output | 0.00015297 | 0.00015297 | 0.00015297 | 0.0 | 0.00 Modify | 0.40624 | 0.40624 | 0.40624 | 0.0 | 0.82 Other | | 0.07034 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180036.0 ave 180036 max 180036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180036 Ave neighs/atom = 90.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.650482251519, Press = -7.26787401445375 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8606.7841 -8606.7841 -8679.8467 -8679.8467 282.75988 282.75988 22890.121 22890.121 -1952.3969 -1952.3969 16000 -8609.5669 -8609.5669 -8677.8335 -8677.8335 264.19861 264.19861 22842.279 22842.279 2014.2366 2014.2366 Loop time of 47.6815 on 1 procs for 1000 steps with 2000 atoms Performance: 1.812 ns/day, 13.245 hours/ns, 20.972 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.107 | 47.107 | 47.107 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.27 Output | 0.00015086 | 0.00015086 | 0.00015086 | 0.0 | 0.00 Modify | 0.37917 | 0.37917 | 0.37917 | 0.0 | 0.80 Other | | 0.06682 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180035.0 ave 180035 max 180035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180035 Ave neighs/atom = 90.017500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563324009876, Press = -0.89924310250733 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8609.5669 -8609.5669 -8677.8335 -8677.8335 264.19861 264.19861 22842.279 22842.279 2014.2366 2014.2366 17000 -8606.806 -8606.806 -8677.9628 -8677.9628 275.38442 275.38442 22872.038 22872.038 -265.79445 -265.79445 Loop time of 50.0641 on 1 procs for 1000 steps with 2000 atoms Performance: 1.726 ns/day, 13.907 hours/ns, 19.974 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.459 | 49.459 | 49.459 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13427 | 0.13427 | 0.13427 | 0.0 | 0.27 Output | 0.00019296 | 0.00019296 | 0.00019296 | 0.0 | 0.00 Modify | 0.40177 | 0.40177 | 0.40177 | 0.0 | 0.80 Other | | 0.06895 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180180.0 ave 180180 max 180180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180180 Ave neighs/atom = 90.090000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306823484294, Press = -0.82866393937875 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8606.806 -8606.806 -8677.9628 -8677.9628 275.38442 275.38442 22872.038 22872.038 -265.79445 -265.79445 18000 -8608.6409 -8608.6409 -8678.5965 -8678.5965 270.73541 270.73541 22872.458 22872.458 -576.54953 -576.54953 Loop time of 49.3804 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.717 hours/ns, 20.251 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.788 | 48.788 | 48.788 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13238 | 0.13238 | 0.13238 | 0.0 | 0.27 Output | 0.00015133 | 0.00015133 | 0.00015133 | 0.0 | 0.00 Modify | 0.39145 | 0.39145 | 0.39145 | 0.0 | 0.79 Other | | 0.06849 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180044.0 ave 180044 max 180044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180044 Ave neighs/atom = 90.022000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195894263771, Press = -1.98494699778047 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8608.6409 -8608.6409 -8678.5965 -8678.5965 270.73541 270.73541 22872.458 22872.458 -576.54953 -576.54953 19000 -8607.6103 -8607.6103 -8678.3379 -8678.3379 273.7232 273.7232 22865.982 22865.982 30.345252 30.345252 Loop time of 49.07 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.631 hours/ns, 20.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.477 | 48.477 | 48.477 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.27 Output | 0.00015291 | 0.00015291 | 0.00015291 | 0.0 | 0.00 Modify | 0.39319 | 0.39319 | 0.39319 | 0.0 | 0.80 Other | | 0.06773 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180045.0 ave 180045 max 180045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180045 Ave neighs/atom = 90.022500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.090968060352, Press = -2.37841033433128 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8607.6103 -8607.6103 -8678.3379 -8678.3379 273.7232 273.7232 22865.982 22865.982 30.345252 30.345252 20000 -8606.8178 -8606.8178 -8678.8071 -8678.8071 278.60603 278.60603 22862.12 22862.12 186.77084 186.77084 Loop time of 49.5943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.742 ns/day, 13.776 hours/ns, 20.164 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.996 | 48.996 | 48.996 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 0.27 Output | 0.0001505 | 0.0001505 | 0.0001505 | 0.0 | 0.00 Modify | 0.39658 | 0.39658 | 0.39658 | 0.0 | 0.80 Other | | 0.0686 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180116.0 ave 180116 max 180116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180116 Ave neighs/atom = 90.058000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159877078199, Press = -1.22200573565072 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8606.8178 -8606.8178 -8678.8071 -8678.8071 278.60603 278.60603 22862.12 22862.12 186.77084 186.77084 21000 -8604.8164 -8604.8164 -8676.8188 -8676.8188 278.65663 278.65663 22881.023 22881.023 -797.87475 -797.87475 Loop time of 49.2971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.694 hours/ns, 20.285 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.706 | 48.706 | 48.706 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.27 Output | 0.00015027 | 0.00015027 | 0.00015027 | 0.0 | 0.00 Modify | 0.39162 | 0.39162 | 0.39162 | 0.0 | 0.79 Other | | 0.06818 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180048.0 ave 180048 max 180048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180048 Ave neighs/atom = 90.024000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222528243906, Press = -0.662318112722526 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8604.8164 -8604.8164 -8676.8188 -8676.8188 278.65663 278.65663 22881.023 22881.023 -797.87475 -797.87475 22000 -8609.3069 -8609.3069 -8680.0115 -8680.0115 273.63398 273.63398 22872.366 22872.366 -669.14953 -669.14953 Loop time of 46.5081 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.919 hours/ns, 21.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.947 | 45.947 | 45.947 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.27 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.36844 | 0.36844 | 0.36844 | 0.0 | 0.79 Other | | 0.06634 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180056.0 ave 180056 max 180056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180056 Ave neighs/atom = 90.028000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344300988619, Press = -3.06330520434924 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8609.3069 -8609.3069 -8680.0115 -8680.0115 273.63398 273.63398 22872.366 22872.366 -669.14953 -669.14953 23000 -8606.5895 -8606.5895 -8677.2556 -8677.2556 273.48514 273.48514 22839.246 22839.246 2356.706 2356.706 Loop time of 46.3137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.866 ns/day, 12.865 hours/ns, 21.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.758 | 45.758 | 45.758 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 0.27 Output | 0.00015006 | 0.00015006 | 0.00015006 | 0.0 | 0.00 Modify | 0.36493 | 0.36493 | 0.36493 | 0.0 | 0.79 Other | | 0.06581 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180048.0 ave 180048 max 180048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180048 Ave neighs/atom = 90.024000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347108905076, Press = -0.859778282718253 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8606.5895 -8606.5895 -8677.2556 -8677.2556 273.48514 273.48514 22839.246 22839.246 2356.706 2356.706 24000 -8608.1807 -8608.1807 -8679.5693 -8679.5693 276.28134 276.28134 22888.329 22888.329 -1810.3523 -1810.3523 Loop time of 46.5155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.921 hours/ns, 21.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.959 | 45.959 | 45.959 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 0.27 Output | 0.00037731 | 0.00037731 | 0.00037731 | 0.0 | 0.00 Modify | 0.36599 | 0.36599 | 0.36599 | 0.0 | 0.79 Other | | 0.06565 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180145.0 ave 180145 max 180145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180145 Ave neighs/atom = 90.072500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38102711147, Press = 1.6260550597176 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8608.1807 -8608.1807 -8679.5693 -8679.5693 276.28134 276.28134 22888.329 22888.329 -1810.3523 -1810.3523 25000 -8604.9935 -8604.9935 -8674.8343 -8674.8343 270.291 270.291 22882.758 22882.758 -507.60629 -507.60629 Loop time of 46.6882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.969 hours/ns, 21.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.121 | 46.121 | 46.121 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12587 | 0.12587 | 0.12587 | 0.0 | 0.27 Output | 0.00015404 | 0.00015404 | 0.00015404 | 0.0 | 0.00 Modify | 0.37391 | 0.37391 | 0.37391 | 0.0 | 0.80 Other | | 0.06719 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180030.0 ave 180030 max 180030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180030 Ave neighs/atom = 90.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46567110443, Press = -5.0144679627812 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8604.9935 -8604.9935 -8674.8343 -8674.8343 270.291 270.291 22882.758 22882.758 -507.60629 -507.60629 26000 -8608.667 -8608.667 -8678.6078 -8678.6078 270.67829 270.67829 22846.579 22846.579 1456.7232 1456.7232 Loop time of 46.2788 on 1 procs for 1000 steps with 2000 atoms Performance: 1.867 ns/day, 12.855 hours/ns, 21.608 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.719 | 45.719 | 45.719 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.27 Output | 0.0002058 | 0.0002058 | 0.0002058 | 0.0 | 0.00 Modify | 0.36713 | 0.36713 | 0.36713 | 0.0 | 0.79 Other | | 0.06643 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180058.0 ave 180058 max 180058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180058 Ave neighs/atom = 90.029000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50928564117, Press = -0.270253534664697 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8608.667 -8608.667 -8678.6078 -8678.6078 270.67829 270.67829 22846.579 22846.579 1456.7232 1456.7232 27000 -8604.9576 -8604.9576 -8677.465 -8677.465 280.61108 280.61108 22880.16 22880.16 -712.18752 -712.18752 Loop time of 46.9215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.034 hours/ns, 21.312 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.358 | 46.358 | 46.358 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.27 Output | 0.00015111 | 0.00015111 | 0.00015111 | 0.0 | 0.00 Modify | 0.37067 | 0.37067 | 0.37067 | 0.0 | 0.79 Other | | 0.06644 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180121.0 ave 180121 max 180121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180121 Ave neighs/atom = 90.060500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.568671749241, Press = -0.921680890836776 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8604.9576 -8604.9576 -8677.465 -8677.465 280.61108 280.61108 22880.16 22880.16 -712.18752 -712.18752 28000 -8608.2278 -8608.2278 -8677.2581 -8677.2581 267.15422 267.15422 22870.577 22870.577 -112.70188 -112.70188 Loop time of 46.4037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.862 ns/day, 12.890 hours/ns, 21.550 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.846 | 45.846 | 45.846 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 0.27 Output | 0.00015369 | 0.00015369 | 0.00015369 | 0.0 | 0.00 Modify | 0.36649 | 0.36649 | 0.36649 | 0.0 | 0.79 Other | | 0.06631 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180046.0 ave 180046 max 180046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180046 Ave neighs/atom = 90.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.631153494351, Press = -2.62647733106341 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8608.2278 -8608.2278 -8677.2581 -8677.2581 267.15422 267.15422 22870.577 22870.577 -112.70188 -112.70188 29000 -8605.029 -8605.029 -8677.6412 -8677.6412 281.0169 281.0169 22849.868 22849.868 1411.1895 1411.1895 Loop time of 46.7242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.162 | 46.162 | 46.162 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.27 Output | 0.00015394 | 0.00015394 | 0.00015394 | 0.0 | 0.00 Modify | 0.36958 | 0.36958 | 0.36958 | 0.0 | 0.79 Other | | 0.06673 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180032.0 ave 180032 max 180032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180032 Ave neighs/atom = 90.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.645724964653, Press = -1.44982952591843 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8605.029 -8605.029 -8677.6412 -8677.6412 281.0169 281.0169 22849.868 22849.868 1411.1895 1411.1895 30000 -8608.9312 -8608.9312 -8678.0164 -8678.0164 267.36686 267.36686 22880.406 22880.406 -1158.0436 -1158.0436 Loop time of 46.5533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.931 hours/ns, 21.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.994 | 45.994 | 45.994 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 0.27 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 0.79 Other | | 0.06707 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180109.0 ave 180109 max 180109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180109 Ave neighs/atom = 90.054500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.647450171345, Press = 1.7417551928006 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8608.9312 -8608.9312 -8678.0164 -8678.0164 267.36686 267.36686 22880.406 22880.406 -1158.0436 -1158.0436 31000 -8606.7167 -8606.7167 -8677.9925 -8677.9925 275.84499 275.84499 22893.855 22893.855 -1963.7101 -1963.7101 Loop time of 46.6679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.102 | 46.102 | 46.102 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1264 | 0.1264 | 0.1264 | 0.0 | 0.27 Output | 0.00018955 | 0.00018955 | 0.00018955 | 0.0 | 0.00 Modify | 0.37185 | 0.37185 | 0.37185 | 0.0 | 0.80 Other | | 0.06745 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180039.0 ave 180039 max 180039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180039 Ave neighs/atom = 90.019500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57074497113, Press = -3.92136281321034 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8606.7167 -8606.7167 -8677.9925 -8677.9925 275.84499 275.84499 22893.855 22893.855 -1963.7101 -1963.7101 32000 -8612.0211 -8612.0211 -8680.9337 -8680.9337 266.69887 266.69887 22836.008 22836.008 1838.6374 1838.6374 Loop time of 46.3136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.866 ns/day, 12.865 hours/ns, 21.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.757 | 45.757 | 45.757 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.27 Output | 0.00015395 | 0.00015395 | 0.00015395 | 0.0 | 0.00 Modify | 0.36566 | 0.36566 | 0.36566 | 0.0 | 0.79 Other | | 0.06553 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180007.0 ave 180007 max 180007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180007 Ave neighs/atom = 90.003500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485556047323, Press = -0.947392957426239 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8612.0211 -8612.0211 -8680.9337 -8680.9337 266.69887 266.69887 22836.008 22836.008 1838.6374 1838.6374 33000 -8607.5755 -8607.5755 -8677.5095 -8677.5095 270.65152 270.65152 22872.787 22872.787 -232.82752 -232.82752 Loop time of 46.9265 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.035 hours/ns, 21.310 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.361 | 46.361 | 46.361 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.37279 | 0.37279 | 0.37279 | 0.0 | 0.79 Other | | 0.06589 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180075.0 ave 180075 max 180075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180075 Ave neighs/atom = 90.037500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459202317376, Press = -0.405208401957343 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8607.5755 -8607.5755 -8677.5095 -8677.5095 270.65152 270.65152 22872.787 22872.787 -232.82752 -232.82752 34000 -8602.1871 -8602.1871 -8674.9322 -8674.9322 281.53103 281.53103 22890.046 22890.046 -1065.1915 -1065.1915 Loop time of 47.2767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.132 hours/ns, 21.152 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.709 | 46.709 | 46.709 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.27 Output | 0.00020828 | 0.00020828 | 0.00020828 | 0.0 | 0.00 Modify | 0.37458 | 0.37458 | 0.37458 | 0.0 | 0.79 Other | | 0.06648 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180052.0 ave 180052 max 180052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180052 Ave neighs/atom = 90.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464116553713, Press = -1.55675572149693 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8602.1871 -8602.1871 -8674.9322 -8674.9322 281.53103 281.53103 22890.046 22890.046 -1065.1915 -1065.1915 35000 -8607.3172 -8607.3172 -8676.7884 -8676.7884 268.86064 268.86064 22866.566 22866.566 375.53841 375.53841 Loop time of 46.8227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.006 hours/ns, 21.357 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.26 | 46.26 | 46.26 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.27 Output | 0.0001517 | 0.0001517 | 0.0001517 | 0.0 | 0.00 Modify | 0.36954 | 0.36954 | 0.36954 | 0.0 | 0.79 Other | | 0.06729 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180025.0 ave 180025 max 180025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180025 Ave neighs/atom = 90.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.544214230363, Press = -2.07197214453173 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8607.3172 -8607.3172 -8676.7884 -8676.7884 268.86064 268.86064 22866.566 22866.566 375.53841 375.53841 36000 -8606.4505 -8606.4505 -8678.8061 -8678.8061 280.02355 280.02355 22850.587 22850.587 1291.9078 1291.9078 Loop time of 46.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.839 ns/day, 13.052 hours/ns, 21.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.42 | 46.42 | 46.42 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.27 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.37387 | 0.37387 | 0.37387 | 0.0 | 0.80 Other | | 0.06671 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180067.0 ave 180067 max 180067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180067 Ave neighs/atom = 90.033500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.514956971506, Press = -0.309132779035391 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8606.4505 -8606.4505 -8678.8061 -8678.8061 280.02355 280.02355 22850.587 22850.587 1291.9078 1291.9078 37000 -8608.3563 -8608.3563 -8677.2438 -8677.2438 266.60175 266.60175 22885.984 22885.984 -1422.7711 -1422.7711 Loop time of 46.8395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.011 hours/ns, 21.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.273 | 46.273 | 46.273 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12559 | 0.12559 | 0.12559 | 0.0 | 0.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.37423 | 0.37423 | 0.37423 | 0.0 | 0.80 Other | | 0.06674 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180109.0 ave 180109 max 180109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180109 Ave neighs/atom = 90.054500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.519046506383, Press = -0.420764063572531 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8608.3563 -8608.3563 -8677.2438 -8677.2438 266.60175 266.60175 22885.984 22885.984 -1422.7711 -1422.7711 38000 -8605.6998 -8605.6998 -8676.8012 -8676.8012 275.16953 275.16953 22873.531 22873.531 -258.03412 -258.03412 Loop time of 46.7173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.159 | 46.159 | 46.159 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12537 | 0.12537 | 0.12537 | 0.0 | 0.27 Output | 0.0002096 | 0.0002096 | 0.0002096 | 0.0 | 0.00 Modify | 0.36666 | 0.36666 | 0.36666 | 0.0 | 0.78 Other | | 0.06646 | | | 0.14 Nlocal: 2000.00 ave 2000 ma 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180114.0 ave 180114 max 180114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180114 Ave neighs/atom = 90.057000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.738996194746, Press = -5.20960286538214 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8586.1303 -8586.1303 -8668.4262 -8668.4262 318.49354 318.49354 22891.965 22891.965 371.62349 371.62349 39000 -8584.6328 -8584.6328 -8665.6143 -8665.6143 313.40672 313.40672 22919.68 22919.68 -1231.9765 -1231.9765 Loop time of 46.4866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.913 hours/ns, 21.512 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.925 | 45.925 | 45.925 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.27 Output | 0.00015059 | 0.00015059 | 0.00015059 | 0.0 | 0.00 Modify | 0.36965 | 0.36965 | 0.36965 | 0.0 | 0.80 Other | | 0.06632 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180052.0 ave 180052 max 180052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180052 Ave neighs/atom = 90.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.75118578511, Press = -2.51284637681339 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8584.6328 -8584.6328 -8665.6143 -8665.6143 313.40672 313.40672 22919.68 22919.68 -1231.9765 -1231.9765 40000 -8586.3356 -8586.3356 -8665.5168 -8665.5168 306.43937 306.43937 22920.864 22920.864 -1285.1485 -1285.1485 Loop time of 46.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.842 ns/day, 13.026 hours/ns, 21.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.327 | 46.327 | 46.327 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 0.27 Output | 0.00015177 | 0.00015177 | 0.00015177 | 0.0 | 0.00 Modify | 0.37514 | 0.37514 | 0.37514 | 0.0 | 0.80 Other | | 0.06714 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180061.0 ave 180061 max 180061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180061 Ave neighs/atom = 90.030500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.695336706329, Press = -1.40639184028036 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8586.3356 -8586.3356 -8665.5168 -8665.5168 306.43937 306.43937 22920.864 22920.864 -1285.1485 -1285.1485 41000 -8589.3988 -8589.3988 -8667.3417 -8667.3417 301.64735 301.64735 22925.198 22925.198 -2206.7265 -2206.7265 Loop time of 47.3161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.826 ns/day, 13.143 hours/ns, 21.134 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.744 | 46.744 | 46.744 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.27 Output | 0.00015607 | 0.00015607 | 0.00015607 | 0.0 | 0.00 Modify | 0.37826 | 0.37826 | 0.37826 | 0.0 | 0.80 Other | | 0.06697 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180027.0 ave 180027 max 180027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180027 Ave neighs/atom = 90.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671677083653, Press = -1.10224947526266 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8589.3988 -8589.3988 -8667.3417 -8667.3417 301.64735 301.64735 22925.198 22925.198 -2206.7265 -2206.7265 42000 -8584.321 -8584.321 -8667.3308 -8667.3308 321.25666 321.25666 22923.71 22923.71 -1849.2318 -1849.2318 Loop time of 46.698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.133 | 46.133 | 46.133 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.27 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.37123 | 0.37123 | 0.37123 | 0.0 | 0.79 Other | | 0.06731 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180012.0 ave 180012 max 180012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180012 Ave neighs/atom = 90.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.619068787317, Press = -0.221665693868519 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8584.321 -8584.321 -8667.3308 -8667.3308 321.25666 321.25666 22923.71 22923.71 -1849.2318 -1849.2318 43000 -8587.958 -8587.958 -8666.8907 -8666.8907 305.4777 305.4777 22916.582 22916.582 -1283.7534 -1283.7534 Loop time of 46.5374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.927 hours/ns, 21.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.972 | 45.972 | 45.972 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12515 | 0.125| 0.12504 | 0.12504 | 0.0 | 0.27 Output | 0.00019395 | 0.00019395 | 0.00019395 | 0.0 | 0.00 Modify | 0.36705 | 0.36705 | 0.36705 | 0.0 | 0.79 Other | | 0.06681 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180094.0 ave 180094 max 180094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180094 Ave neighs/atom = 90.047000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.321009897996, Press = -0.343416020488202 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8607.9684 -8607.9684 -8679.2333 -8679.2333 275.8027 275.8027 22881.775 22881.775 -1204.6792 -1204.6792 44000 -8606.5593 -8606.5593 -8676.9584 -8676.9584 272.4516 272.4516 22880.296 22880.296 -793.9424 -793.9424 Loop time of 46.0576 on 1 procs for 1000 steps with 2000 atoms Performance: 1.876 ns/day, 12.794 hours/ns, 21.712 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.505 | 45.505 | 45.505 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12461 | 0.12461 | 0.12461 | 0.0 | 0.27 Output | 0.00015323 | 0.00015323 | 0.00015323 | 0.0 | 0.00 Modify | 0.3623 | 0.3623 | 0.3623 | 0.0 | 0.79 Other | | 0.06523 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180087.0 ave 180087 max 180087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180087 Ave neighs/atom = 90.043500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339082959407, Press = -2.56133853109567 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8606.5593 -8606.5593 -8676.9584 -8676.9584 272.4516 272.4516 22880.296 22880.296 -793.9424 -793.9424 45000 -8609.424 -8609.424 -8679.8429 -8679.8429 272.52846 272.52846 22807.666 22807.666 4342.1345 4342.1345 Loop time of 46.2024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.870 ns/day, 12.834 hours/ns, 21.644 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.644 | 45.644 | 45.644 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.27 Output | 0.00015 | 0.00015 | 0.00015 | 0.0 | 0.00 Modify | 0.36663 | 0.36663 | 0.36663 | 0.0 | 0.79 Other | | 0.06645 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180051.0 ave 180051 max 180051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180051 Ave neighs/atom = 90.025500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.262173194097, Press = 0.427800733452492 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8609.424 -8609.424 -8679.8429 -8679.8429 272.52846 272.52846 22807.666 22807.666 4342.1345 4342.1345 46000 -8607.3391 -8607.3391 -8677.1094 -8677.1094 270.01812 270.01812 22902.476 22902.476 -2595.3883 -2595.3883 Loop time of 46.4147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.893 hours/ns, 21.545 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.852 | 45.852 | 45.852 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.27 Output | 0.00015246 | 0.00015246 | 0.00015246 | 0.0 | 0.00 Modify | 0.37094 | 0.37094 | 0.37094 | 0.0 | 0.80 Other | | 0.06629 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180134.0 ave 180134 max 180134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180134 Ave neighs/atom = 90.067000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.244378685335, Press = 0.676202285321098 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8607.3391 -8607.3391 -8677.1094 -8677.1094 270.01812 270.01812 22902.476 22902.476 -2595.3883 -2595.3883 47000 -8606.2855 -8606.2855 -8675.476 -8675.476 267.77431 267.77431 22875.473 22875.473 -140.1717 -140.1717 Loop time of 47.1218 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.089 hours/ns, 21.222 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.55 | 46.55 | 46.55 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.27 Output | 0.00015539 | 0.00015539 | 0.00015539 | 0.0 | 0.00 Modify | 0.3785 | 0.3785 | 0.3785 | 0.0 | 0.80 Other | | 0.06683 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179998.0 ave 179998 max 179998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179998 Ave neighs/atom = 89.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210493257537, Press = -1.74856469019948 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8606.2855 -8606.2855 -8675.476 -8675.476 267.77431 267.77431 22875.473 22875.473 -140.1717 -140.1717 48000 -8608.7469 -8608.7469 -8677.906 -8677.906 267.65264 267.65264 22835.386 22835.386 2402.5343 2402.5343 Loop time of 46.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.970 hours/ns, 21.418 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.131 | 46.131 | 46.131 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.27 Output | 0.00020205 | 0.00020205 | 0.00020205 | 0.0 | 0.00 Modify | 0.36754 | 0.36754 | 0.36754 | 0.0 | 0.79 Other | | 0.06649 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180067.0 ave 180067 max 180067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180067 Ave neighs/atom = 90.033500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230981795346, Press = -0.470537428367286 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8608.7469 -8608.7469 -8677.906 -8677.906 267.65264 267.65264 22835.386 22835.386 2402.5343 2402.5343 49000 -8606.2717 -8606.2717 -8677.6896 -8677.6896 276.39481 276.39481 22889.059 22889.059 -1500.6457 -1500.6457 Loop time of 46.4108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.862 ns/day, 12.892 hours/ns, 21.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.85 | 45.85 | 45.85 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12479 | 0.12479 | 0.12479 | 0.0 | 0.27 Output | 0.00015753 | 0.00015753 | 0.00015753 | 0.0 | 0.00 Modify | 0.36961 | 0.36961 | 0.36961 | 0.0 | 0.80 Other | | 0.06651 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180121.0 ave 180121 max 180121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180121 Ave neighs/atom = 90.060500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.285568733251, Press = 0.284136690717277 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8606.2717 -8606.2717 -8677.6896 -8677.6896 276.39481 276.39481 22889.059 22889.059 -1500.6457 -1500.6457 50000 -8608.0554 -8608.0554 -8679.7848 -8679.7848 277.60016 277.60016 22871.013 22871.013 -514.3233 -514.3233 Loop time of 46.3875 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.885 hours/ns, 21.558 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.828 | 45.828 | 45.828 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 0.27 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.3689 | 0.3689 | 0.3689 | 0.0 | 0.80 Other | | 0.066 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179998.0 ave 179998 max 179998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179998 Ave neighs/atom = 89.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.310310799777, Press = -2.1802870512275 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8608.0554 -8608.0554 -8679.7848 -8679.7848 277.60016 277.60016 22871.013 22871.013 -514.3233 -514.3233 51000 -8604.55 -8604.55 -8676.0743 -8676.0743 276.80674 276.80674 22847.11 22847.11 2089.361 2089.361 Loop time of 46.8905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.025 hours/ns, 21.326 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.325 | 46.325 | 46.325 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.27 Output | 0.00019951 | 0.00019951 | 0.00019951 | 0.0 | 0.00 Modify | 0.37192 | 0.37192 | 0.37192 | 0.0 | 0.79 Other | | 0.06669 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180026.0 ave 180026 max 180026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180026 Ave neighs/atom = 90.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355591721266, Press = 0.288002569543603 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8604.55 -8604.55 -8676.0743 -8676.0743 276.80674 276.80674 22847.11 22847.11 2089.361 2089.361 52000 -8605.7798 -8605.7798 -8678.3277 -8678.3277 280.76803 280.76803 22889.716 22889.716 -1784.309 -1784.309 Loop time of 46.2946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.866 ns/day, 12.860 hours/ns, 21.601 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.738 | 45.738 | 45.738 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.27 Output | 0.00015121 | 0.00015121 | 0.00015121 | 0.0 | 0.00 Modify | 0.36548 | 0.36548 | 0.36548 | 0.0 | 0.79 Other | | 0.06589 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180056.0 ave 180056 max 180056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180056 Ave neighs/atom = 90.028000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354072006212, Press = -0.479705932016924 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8605.7798 -8605.7798 -8678.3277 -8678.3277 280.76803 280.76803 22889.716 22889.716 -1784.309 -1784.309 53000 -8610.4578 -8610.4578 -8679.6692 -8679.6692 267.85534 267.85534 22850.883 22850.883 1038.1554 1038.1554 Loop time of 46.4669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.907 hours/ns, 21.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.907 | 45.907 | 45.907 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12505 | 0.12505 | 0.12505 | 0.0 | 0.27 Output | 0.0003834 | 0.0003834 | 0.0003834 | 0.0 | 0.00 Modify | 0.36877 | 0.36877 | 0.36877 | 0.0 | 0.79 Other | | 0.06608 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180030.0 ave 180030 max 180030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180030 Ave neighs/atom = 90.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.32211555465, Press = -1.02812239856777 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8610.4578 -8610.4578 -8679.6692 -8679.6692 267.85534 267.85534 22850.883 22850.883 1038.1554 1038.1554 54000 -8606.1696 -8606.1696 -8678.5793 -8678.5793 280.23322 280.23322 22870.669 22870.669 -231.62661 -231.62661 Loop time of 46.2783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.867 ns/day, 12.855 hours/ns, 21.608 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.721 | 45.721 | 45.721 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.27 Output | 0.00015204 | 0.00015204 | 0.00015204 | 0.0 | 0.00 Modify | 0.36534 | 0.36534 | 0.36534 | 0.0 | 0.79 Other | | 0.06643 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180096.0 ave 180096 max 180096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180096 Ave neighs/atom = 90.048000 Neighbor list builds = 0 Dangerous builds = 0 22867.642091496 LAMMPS calculation completed