LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.0399 3.0399 3.0399 Created orthogonal box = (0 0 0) to (30.399 30.399 30.399) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000292063 secsWWARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 28091.6905067229 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10544.253 -10544.253 -10620 -10620 293.15 293.15 28091.691 28091.691 2880.118 2880.118 1000 -10478.546 -10478.546 -10554.644 -10554.644 294.50579 294.50579 28131.197 28131.197 2185.3522 2185.3522 Loop time of 8.93014 on 1 procs for 1000 steps with 2000 atoms Performance: 9.675 ns/day, 2.481 hours/ns, 111.980 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6513 | 8.6513 | 8.6513 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 1.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10292 | 0.10292 | 0.10292 | 0.0 | 1.15 Other | | 0.07107 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10478.546 -10478.546 -10554.644 -10554.644 294.50579 294.50579 28131.197 28131.197 2185.3522 2185.3522 2000 -10471.531 -10471.531 -10549.478 -10549.478 301.66476 301.66476 28187.369 28187.369 -2390.6717 -2390.6717 Loop time of 9.211 on 1 procs for 1000 steps with 2000 atoms Performance: 9.380 ns/day, 2.559 hours/ns, 108.566 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7886 | 8.7886 | 8.7886 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042557 | 0.042557 | 0.042557 | 0.0 | 0.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32895 | 0.32895 | 0.32895 | 0.0 | 3.57 Other | | 0.0508 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123082 ave 123082 max 123082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123082 Ave neighs/atom = 61.541 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etottal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10481.78 -10481.78 -10555.088 -10555.088 283.70916 283.70916 28183.652 28183.652 -1859.78 -1859.78 3000 -10487.71 -10487.71 -10555.67 -10555.67 263.00938 263.00938 28167.085 28167.085 -1006.8247 -1006.8247 Loop time of 9.18362 on 1 procs for 1000 steps with 2000 atoms Performance: 9.408 ns/day, 2.551 hours/ns, 108.890 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8871 | 8.8871 | 8.8871 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08168 | 0.08168 | 0.08168 | 0.0 | 0.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20425 | 0.20425 | 0.20425 | 0.0 | 2.22 Other | | 0.01052 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122654 ave 122654 max 122654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122654 Ave neighs/atom = 61.327 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10487.71 -10487.71 -10555.67 -10555.67 263.00938 263.00938 28167.085 28167.085 -1006.8247 -1006.8247 4000 -10483.464 -10483.464 -10556.988 -10556.988 284.54577 284.54577 28125.885 28125.885 3209.9227 3209.9227 Loop time of 9.14687 on 1 procs for 1000 steps with 2000 atoms Performance: 9.446 ns/day, 2.541 hours/ns, 109.327 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7698 | 8.7698 | 8.7698 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061752 | 0.061752 | 0.061752 | 0.0 | 0.68 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30467 | 0.30467 | 0.30467 | 0.0 | 3.33 Other | | 0.01059 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122820 ave 122820 max 122820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122820 Ave neighs/atom = 61.41 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10483.464 -10483.464 -10556.988 -10556.988 284.54577 284.54577 28125.885 28125.885 3209.9227 3209.9227 5000 -10483.161 -10483.161 -10553.222 -10553.222 271.14328 271.14328 28164.567 28164.567 -926.57156 -926.57156 Loop time of 9.19843 on 1 procs for 1000 steps with 2000 atoms Performance: 9.393 ns/day, 2.555 hours/ns, 108.714 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7016 | 8.7016 | 8.7016 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082118 | 0.082118 | 0.082118 | 0.0 | 0.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32385 | 0.32385 | 0.32385 | 0.0 | 3.52 Other | | 0.09079 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123020 ave 123020 max 123020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123020 Ave neighs/atom = 61.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788952858911, Press = 255.846717877455 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10483.161 -10483.161 -10553.222 -10553.222 271.14328 271.14328 28164.567 28164.567 -926.57156 -926.57156 6000 -10486.167 -10486.167 -10556.119 -10556.119 270.72265 270.72265 28142.843 28142.843 1667.4368 1667.4368 Loop time of 9.16169 on 1 procs for 1000 steps with 2000 atoms Performance: 9.431 ns/day, 2.545 hours/ns, 109.150 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8534 | 8.8534 | 8.8534 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27616 | 0.27616 | 0.27616 | 0.0 | 3.01 Other | | 0.01049 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122838 ave 122838 max 122838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122838 Ave neighs/atom = 61.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.353166127288, Press = 2.02194478335795 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10486.167 -10486.167 -10556.119 -10556.119 270.72265 270.72265 28142.843 28142.843 1667.4368 1667.4368 7000 -10479.676 -10479.676 -10551.86 -10551.86 279.36063 279.36063 28140.56 28140.56 1398.9388 1398.9388 Loop time of 9.21871 on 1 procs for 1000 steps with 2000 atoms Performance: 9.372 ns/day, 2.561 hours/ns, 108.475 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9045 | 8.9045 | 8.9045 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22182 | 0.22182 | 0.22182 | 0.0 | 2.41 Other | | 0.07075 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3595 ave 3595 max 3595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122928 ave 122928 max 122928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122928 Ave neighs/atom = 61.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.813362204576, Press = 6.77818513621607 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10453.323 -10453.323 -10539.634 -10539.634 334.02973 334.02973 28167.911 28167.911 -1163.3842 -1163.3842 8000 -10458.023 -10458.023 -10541.603 -10541.603 323.46458 323.46458 28154.066 28154.066 71.940062 71.940062 Loop time of 9.11344 on 1 procs for 1000 steps with 2000 atoms Performance: 9.481 ns/day, 2.532 hours/ns, 109.728 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8093 | 8.8093 | 8.8093 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061805 | 0.061805 | 0.061805 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1917 | 0.1917 | 0.1917 | 0.0 | 2.10 Other | | 0.0506 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122724 ave 122724 max 122724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122724 Ave neighs/atom = 61.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.558463704031, Press = 18.8778938082476 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10458.023 -10458.023 -10541.603 -10541.603 323.46458 323.46458 28154.066 28154.066 71.940062 71.940062 9000 -10452.721 -10452.721 -10539.402 -10539.402 335.46227 335.46227 28153.189 28153.189 175.86047 175.86047 Loop time of 8.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 9.723 ns/day, 2.468 hours/ns, 112.539 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5055 | 8.5055 | 8.5055 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082194 | 0.082194 | 0.082194 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28745 | 0.28745 | 0.28745 | 0.0 | 3.23 Other | | 0.01065 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3600 ave 3600 max 3600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122806 ave 122806 max 122806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122806 Ave neighs/atom = 61.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.654990930858, Press = -11.6420626703688 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10452.721 -10452.721 -10539.402 -10539.402 335.46227 335.46227 28153.189 28153.189 175.86047 175.86047 10000 -10460.089 -10460.089 -10542.866 -10542.866 320.3572 320.3572 28118.878 28118.878 3082.8925 3082.8925 Loop time of 9.57311 on 1 procs for 1000 steps with 2000 atoms Performance: 9.025 ns/day, 2.659 hours/ns, 104.459 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OxOpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1739 | 9.1739 | 9.1739 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 1.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24896 | 0.24896 | 0.24896 | 0.0 | 2.59 Other | | 0.07067 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122956 ave 122956 max 122956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122956 Ave neighs/atom = 61.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927794518857, Press = 6.84373916184845 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10463.868 -10463.868 -10544.807 -10544.807 313.2412 313.2412 28148.475 28148.475 380.49575 380.49575 11000 -10465.934 -10465.934 -10546.787 -10546.787 312.90987 312.90987 28174.161 28174.161 -1535.4228 -1535.4228 Loop time of 10.1917 on 1 procs for 1000 steps with 2000 atoms Performance: 8.478 ns/day, 2.831 hours/ns, 98.119 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9001 | 9.9001 | 9.9001 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25805 | 0.25805 | 0.25805 | 0.0 | 2.53 Other | | 0.01081 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122764 ave 122764 max 122764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122764 Ave neighs/atom = 61.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.328746071213, Press = 14.0428845969998 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10465.934 -10465.934 -10546.787 -10546.787 312.90987 312.90987 28174.161 28174.161 -1535.4228 -1535.4228 12000 -10463.446 -10463.446 -10546.094 -10546.094 319.85443 319.85443 28164.222 28164.222 -691.94063 -691.94063 Loop time of 9.8173 on 1 procs for 1000 steps with 2000 atoms Performance: 8.801 ns/day, 2.727 hours/ns, 101.861 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4976 | 9.4976 | 9.4976 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 1.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16767 | 0.16767 | 0.16767 | 0.0 | 1.71 Other | | 0.05068 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3591 ave 3591 max 3591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 mix Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122662 ave 122662 max 122662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122662 Ave neighs/atom = 61.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.157843647749, Press = 11.5127127469035 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10463.446 -10463.446 -10546.094 -10546.094 319.85443 319.85443 28164.222 28164.222 -691.94063 -691.94063 13000 -10466.181 -10466.181 -10548.678 -10548.678 319.27502 319.27502 28161.474 28161.474 -147.33138 -147.33138 Loop time of 10.1648 on 1 procs for 1000 steps with 2000 atoms Performance: 8.500 ns/day, 2.824 hours/ns, 98.379 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7825 | 9.7825 | 9.7825 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082842 | 0.082842 | 0.082842 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28853 | 0.28853 | 0.28853 | 0.0 | 2.84 Other | | 0.01083 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122820 ave 122820 max 122820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122820 Ave neighs/atom = 61.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.754105919513, Press = 1.1651857754078 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10466.181 -10466.181 -10548.678 -10548.678 319.27502 319.27502 28161.474 28161.474 -147.33138 -147.33138 14000 -10466.385 -10466.385 -10546.715 -10546.715 310.88608 310.88608 28177.28 28177.28 -1483.0837 -1483.0837 Loop time of 9.62293 on 1 procs for 1000 steps with 2000 atoms Performance: 8.979 ns/day, 2.673 hours/ns, 103.918 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3108 | 9.3108 | 9.3108 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072495 | 0.072495 | 0.072495 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22892 | 0.22892 | 0.22892 | 0.0 | 2.38 Other | | 0.01073 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122782 ave 122782 max 122782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122782 Ave neighs/atom = 61.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.704328463807, Press = 12.1661322391837 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10466.385 -10466.385 -10546.715 -10546.715 310.88608 310.88608 28177.28 28177.28 -1483.0837 -1483.0837 15000 -10462.623 -10462.623 -105449805 -10544.805 318.05046 318.05046 28111.975 28111.975 3679.0344 3679.0344 Loop time of 9.54095 on 1 procs for 1000 steps with 2000 atoms Performance: 9.056 ns/day, 2.650 hours/ns, 104.811 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2094 | 9.2094 | 9.2094 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042461 | 0.042461 | 0.042461 | 0.0 | 0.45 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.25833 | 0.25833 | 0.25833 | 0.0 | 2.71 Other | | 0.03067 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122804 ave 122804 max 122804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122804 Ave neighs/atom = 61.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.56334662232, Press = 8.92634743239119 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10462.623 -10462.623 -10544.805 -10544.805 318.05046 318.05046 28111.975 28111.975 3679.0344 3679.0344 16000 -10469.01 -10469.01 -10547.252 -10547.252 302.80514 302.80514 28164.073 28164.073 -505.80539 -505.80539 Loop time of 9.93751 on 1 procs for 1000 steps with 2000 atoms Performance: 8.694 ns/day, 2.760 hours/ns, 100.629 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5556 | 9.5556 | 9.5556 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072667 | 0.072667 | 0.072667 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27858 | 0.27858 | 0.27858 | 0.0 | 2.80 Other | | 0.03067 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3627 ave 3627 max 3627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122972 ave 122972 max 122972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122972 Ave neighs/atom = 61.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.44516444508, Press = 2.62911625546289 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10469.01 -10469.01 -10547.252 -10547.252 302.80514 302.80514 28164.073 28164.073 -505.80539 -505.80539 17000 -10464.624 -10464.624 -10544.288 -10544.288 308.30813 308.30813 28148.134 28148.134 732.56787 732.56787 Loop time of 9.36871 on 1 procs for 1000 steps with 2000 atoms Performance: 9.222 ns/day, 2.602 hours/ns, 106.738 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1481 | 9.1481 | 9.1481 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042923 | 0.042923 | 0.042923 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14679 | 0.14679 | 0.14679 | 0.0 | 1.57 Other | | 0.0309 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122748 ave 122748 max 122748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122748 Ave neighs/atom = 61.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.352290487959, Press = 8.1356697232182 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10464.624 -10464.624 -10544.288 -10544.288 308.30813 308.30813 28148.134 28148.134 732.56787 732.56787 18000 -10466.227 -10466.227 -10548.531 -10548.531 318.52651 318.52651 28136.161 28136.161 1627.6596 1627.6596 Loop time of 9.27465 on 1 procs for 1000 steps with 2000 atoms Performance: 9.316 ns/day, 2.576 hours/ns, 107.821 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9923 | 8.9923 | 8.9923 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24867 | 0.24867 | 0.24867 | 0.0 | 2.68 Other | | 0.01092 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122872 ave 122872 max 122872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122872 Ave neighs/atom = 61.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.451438013982, Press = 0.951439474127425 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10466.227 -10466.227 -10548.531 -10548.531 318.52651 318.52651 28136.161 28136.161 1627.6596 1627.6596 19000 -10462.402 -10462.402 -10544.533 -10544.533 317.8554 317.8554 28188.467 28188.467 -2985.383 -2985.383 Loop time of 9.03629 on 1 procs for 1000 steps with 2000 atoms Performance: 9.561 ns/day, 2.510 hours/ns, 110.665 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6149 | 8.6149 | 8.6149 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082 | 0.082 | 0.082 | 0.0 | 0.91 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 3.42 Other | | 0.03039 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122892 ave 122892 max 122892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122892 Ave neighs/atom = 61.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.475664519825, Press = 5.75515854213771 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etStal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10462.402 -10462.402 -10544.533 -10544.533 317.8554 317.8554 28188.467 28188.467 -2985.383 -2985.383 20000 -10466.952 -10466.952 -10547.216 -10547.216 310.62778 310.62778 28112.045 28112.045 3967.5523 3967.5523 Loop time of 9.17866 on 1 procs for 1000 steps with 2000 atoms Performance: 9.413 ns/day, 2.550 hours/ns, 108.948 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7183 | 8.7183 | 8.7183 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1223 | 0.1223 | 0.1223 | 0.0 | 1.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28743 | 0.28743 | 0.28743 | 0.0 | 3.13 Other | | 0.05061 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122630 ave 122630 max 122630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122630 Ave neighs/atom = 61.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.51217901457, Press = 4.48805651837768 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10466.952 -10466.952 -10547.216 -10547.216 310.62778 310.62778 28112.045 28112.045 3967.5523 3967.5523 21000 -10460.886 -10460.886 -10542.047 -10542.047 314.10181 314.10181 28166.16 28166.16 -1014.6172 -1014.6172 Loop time of 9.30003 on 1 procs for 1000 steps with 2000 atoms Performance: 9.290 ns/day, 2.583 hours/ns, 107.527 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8571 | 8.8571 | 8.8571 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10298 | 0.10298 | 0.10298 | 0.0 | 1.11 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.30899 | 0.30899 | 0.30899 | 0.0 | 3.32 Other | | 0.03093 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122990 ave 122990 max 122990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122990 Ave neighs/atom = 61.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.643526911289, Press = 1.73339038410501 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10460.886 -10460.886 -10542.047 -10542.047 314.10181 314.10181 28166.16 28166.16 -1014.6172 -1014.6172 22000 -10465.423 -10465.423 -10544.095 -10544.095 304.47109 304.47109 28171.019 28171.019 -1960.4065 -1960.4065 Loop time of 9.22757 on 1 procs for 1000 steps with 2000 atoms Performance: 9.363 ns/day, 2.563 hours/ns, 108.371 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9049 | 8 9049 | 8.9049 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042557 | 0.042557 | 0.042557 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26928 | 0.26928 | 0.26928 | 0.0 | 2.92 Other | | 0.01076 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122738 ave 122738 max 122738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122738 Ave neighs/atom = 61.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.759923986226, Press = 3.14114454829169 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10465.423 -10465.423 -10544.095 -10544.095 304.47109 304.47109 28171.019 28171.019 -1960.4065 -1960.4065 23000 -10462.874 -10462.874 -10544.353 -10544.353 315.33163 315.33163 28163.446 28163.446 -873.60668 -873.60668 Loop time of 9.14507 on 1 procs for 1000 steps with 2000 atoms Performance: 9.448 ns/day, 2.540 hours/ns, 109.348 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7432 | 8.7432 | 8.7432 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36951 | 0.36951 | 0.36951 | 0.0 | 4.04 Other | | 0.01042 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3559 ave 3559 max 3559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122782 ave 122782 max 122782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122782 Ave neighs/atom = 61.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802065327429, Press = 6.54205448988496 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10462.874 -10462.874 -10544.353 -10544.353 315.33163 315.33163 28163.446 28163.446 -873.60668 -873.60668 24000 -10465.778 -10465.778 -10544.609 -10544.609 305.08581 305.08581 28097.704 28097.704 5017.9595 5017.9595 Loop time of 9.0283 on 1 procs for 1000 steps with 2000 atoms Performance: 9.570 ns/day, 2.508 hours/ns, 110.763 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5463 | 8.5463 | 8.5463 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14234 | 0.14234 | 0.14234 | 0.0 | 1.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32902 | 0.32902 | 0.32902 | 0.0 | 3.64 Other | | 0.01062 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122798 ave 122798 max 122798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122798 Ave neighs/atom = 61.399 Neighbor list builds = 0 Dangersus builds = 0 flag: Temp = 312.643508197392, Press = 7.18579699461561 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10465.778 -10465.778 -10544.609 -10544.609 305.08581 305.08581 28097.704 28097.704 5017.9595 5017.9595 25000 -10461.843 -10461.843 -10543.858 -10543.858 317.4042 317.4042 28144.192 28144.192 1046.0533 1046.0533 Loop time of 8.9929 on 1 procs for 1000 steps with 2000 atoms Performance: 9.608 ns/day, 2.498 hours/ns, 111.199 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.651 | 8.651 | 8.651 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062391 | 0.062391 | 0.062391 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24881 | 0.24881 | 0.24881 | 0.0 | 2.77 Other | | 0.03065 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123064 ave 123064 max 123064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123064 Ave neighs/atom = 61.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.709881141275, Press = 1.25907832766184 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10461.843 -10461.843 -10543.858 -10543.858 317.4042 317.4042 28144.192 28144.192 1046.0533 1046.0533 26000 -10465.523 -10465.523 -10545.864 -10545.864 310.9258 310.9258 28197.371 28197.371 -3848.3204 -3848.3204 Loop time of 9.14793 on 1 procs for 1000 steps with 2000 atoms Performance: 9.445 ns/day, 2.541 hours/ns, 109.314 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8859 | 8.8859 | 8.8859 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042622 | 0.042622 | 0.042622 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20876 | 0.20876 | 0.20876 | 0.0 | 2.28 Other | | 0.01067 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3593 ave 3593 max 3593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122836 ave 122836 max 122836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122836 Ave neighs/atom = 61.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.76046408487, Press = 2.34616489705202 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10465.523 -10465.523 -10545.864 -10545.864 310.9258 310.9258 28197.371 28197.371 -3848.3204 -3848.3204 27000 -10468.759 -10468.759 -10548.354 -10548.354 308.04064 308.04064 28162.737 28162.737 -203.92695 -203.92695 Loop time of 9.2598 on 1 procs for 1000 steps with 2000 atoms Performance: 9.331 ns/day, 2.572 haurs/ns, 107.994 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8158 | 8.8158 | 8.8158 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082887 | 0.082887 | 0.082887 | 0.0 | 0.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35032 | 0.35032 | 0.35032 | 0.0 | 3.78 Other | | 0.01072 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3657 ave 3657 max 3657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122674 ave 122674 max 122674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122674 Ave neighs/atom = 61.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.714337489492, Press = 3.45172015698026 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10468.759 -10468.759 -10548.354 -10548.354 308.04064 308.04064 28162.737 28162.737 -203.92695 -203.92695 28000 -10464.471 -10464.471 -10543.419 -10543.419 305.53675 305.53675 28143.263 28143.263 662.33752 662.33752 Loop time of 8.18107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.561 ns/day, 2.273 hours/ns, 122.233 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8364 | 7.8364 | 7.8364 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044714 | 0.044714 | 0.044714 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24919 | 0.24919 | 0.24919 | 0.0 | 3.05 Other | | 0.05078 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122786 ave 122786 max 122786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122786 Ave neighs/atom = 61.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683554666956, Press = 3.82788276093845 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10464.471 -10464.471 -10543.419 -10543.419 305.53675 305.53675 28143.263 28143.263 662.33752 662.33752 29000 -10465.52 -10465.52 -10546.514 -10546.514 313.45424 313.45424 28169.966 28169.966 -897.7384 -897.7384 Loop time of 8.13884 on 1 procs for 1000 steps with 2000 atoms Performance: 10.616 ns/day, 2.261 hours/ns, 122.868 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 | 7.8068 | 7.8068 | 7.8068 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065038 | 0.065038 | 0.065038 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21912 | 0.21912 | 0.21912 | 0.0 | 2.69 Other | | 0.04788 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122804 ave 122804 max 122804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122804 Ave neighs/atom = 61.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.745846222129, Press = 0.410241724887103 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10465.52 -10465.52 -10546.514 -10546.514 313.45424 313.45424 28169.966 28169.966 -897.7384 -897.7384 30000 -10466.538 -10466.538 -10548.722 -10548.722 318.05895 318.05895 28197.206 28197.206 -3261.986 -3261.986 Loop time of 7.93884 on 1 procs for 1000 steps with 2000 atoms Performance: 10.883 ns/day, 2.205 hours/ns, 125.963 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 | 7.4985 | 7.4985 | 7.4985 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 1.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23733 | 0.23733 | 0.23733 | 0.0 | 2.99 Other | | 0.0906 | | | 1.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3581 ave 3581 max 3581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122832 ave 122832 max 122832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122832 Ave neighs/atom = 61.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742807479482, Press = 4.82078816896212 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10466.538 -10466.538 -10548.722 -10548.722 318.05895 318.05895 28197.206 28197.206 -3261.986 -3261.986 31000 -10464.943 -10464.943 -10544.445 -10544.445 307.68069 307.68069 28136.502 28136.502 1509.6999 1509.6999 Loop time of 8.8393 on 1 procs for 1000 steps with 2000 atoms Performance: 9.775 ns/day, 2.455 hours/ns, 113.131 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 | 8.5166 | 8.5166 | 8.5166 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042617 | 0.042617 | 0.042617 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20924 | 0.20924 | 0.20924 | 0.0 | 2.37 Other | | 0.07084 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122578 ave 122578 max 122578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122578 Ave neighs/atom = 61.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.793477876267, Press = 3.8352582451455 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10464.943 -10464.943 -10544.445 -10544.445 307.68069 307.68069 28136.502 28136.502 1509.6999 1509.6999 32000 -10465.139 -10465.139 -10545.847 -10545.847 312.35027 312.35027 28134.776 28134.776 1899.505 1899.505 Loop time of 8.87699 on 1 procs for 1000 steps with 2000 atoms Performance: 9.733 ns/day, 2.466 hours/ns, 112.651 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4687 | 8.4687 | 8.4687 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062119 | 0.062119 | 0.062119 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30049 | 0.30049 | 0.30049 | 0.0 | 3.39 Other | | 0.04561 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3598 ave 3598 max 3598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122890 ave 122890 max 122890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122890 Ave neighs/atom = 61.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778855756537, Press = 1.2743847504394 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10465.139 -10465.139 -10545.847 -10545.847 312.35027 312.35027 28134.776 28134.776 1899.505 1899.505 33000 -10466.276 -10466.276 -10546.584 -10546.584 310.80028 310.80028 28188.76 28188.76 -2804.047 -2804.047 Loop time of 8.52047 on 1 procs for 1000 steps with 2000 atoms Performance: 10.140 ns/day, 2.367 hours/ns, 117.364 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 | 8.0713 | 8.0713 | 8.0713 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1452 | 0.1452 | 0.1452 | 0.0 | 1.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29342 | 0.29342 | 0.29342 | 0.0 | 3.44 Other | | 0.01051 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122986 ave 122986 max 122986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122986 Ave neighs/atom = 61.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862126825814, Press = 2.9544928432111 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10466.276 -10466.276 -10546.584 -10546.584 310.80028 310.80028 28188.76 28188.76 -2804.047 -2804.047 34000 -10462.763 -10462.763 -10542.726 -10542.726 309.46535 309.46535 28155.93 28155.93 -723.6155 -723.6155 Loop time of 8.53359 on 1 procs for 1000 steps with 2000 atoms Performance: 10.125 ns/day, 2.370 hours/ns, 117.184 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 | 8.232 | 8.232 | 8.232 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0621 | 0.0621 | 0.0621 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 2.45 Other | | 0.03065 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3536 ave 3536 max 3536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122726 ave 122726 max 122726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122726 Ave neighs/atom = 61.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919072404622, Press = 3.71832437529833 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10462.763 -10462.763 -10542.726 -10542.726 309.46535 309.46535 28155.93 28155.93 -723.6155 -723.6155 35000 -10468.621 -10468.621 -10546.432 -10546.432 301.13493 301.13493 28150.44 28150.44 232.11873 232.11873 Loop time of 8.38782 on 1 procs for 1000 steps with 2000 atoms Performance: 10.301 ns/day, 2.330 hours/ns, 119.221 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 | 8.0628 | 8.0628 | 8.0628 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062196 | 0.062196 | 0.062196 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21214 | 0.21214 | 0.21214 | 0.0 | 2.53 Other | | 0.05069 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122802 ave 122802 max 122802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122802 Ave neighs/atom = 61.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898614457348, Press = 1.4872726390653 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10468.621 -10468.621 -10546.432 -10546.432 301.13493 301.13493 28150.44 28150.44 232.11873 232.11873 36000 -10464.296 -10464.296 -10545.155 -10545.155 312.93002 312.93002 28159.135 28159.135 -420.17861 -420.17861 Loop time of 8.50616 on 1 procs for 1000 steps with 2000 atoms Performance: 10.157 ns/day, 2.363 hours/ns, 117.562 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 | 8.1054 | 8.1054 | 8.1054 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34815 | 0.34815 | 0.34815 | 0.0 | 4.09 Other | | 0.03049 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122886 ave 122886 max 122886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122886 Ave neighs/atom = 61.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868695829827, Press = 2.91451866648415 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10474.23 -10474.23 -10550.421 -10550.421 294.86768 294.86768 28160.431 28160.431 -535.25064 -535.25064 37000 -10476.507 -10476.507 -10551.068 -10551.068 288.55861 288.55861 28156.934 28156.934 -214.32473 -214.32473 Loop time of 8.19157 on 1 procs for 1000 steps with 2000 atoms Performance: 10.547 ns/day, 2.275 hours/ns, 122.077 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 | 7.789 | 7.789 | 7.789 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082486 | 0.082486 | 0.082486 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28934 | 0.28934 | 0.28934 | 0.0 | 3.53 Other | | 0.0307 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122766 ave 122766 max 122766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122766 Ave neighs/atom = 61.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392483577045, Press = 0.439289717517952 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10476.507 -10476.507 -10551.068 -10551.068 288.55861 288.55861 28156.934 28156.934 -214.32473 -214.32473 38000 -10472.275 -10472.275 -10548.242 -10548.242 293.99812 293.99812 28157.614 28157.614 207.31612 207.31612 Loop time of 8.07558 on 1 procs for 1000 steps with 2000 atoms Performance: 10.699 ns/day, 2.243 hours/ns, 123.830 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 | 7.7629 | 7.7629 | 7.7629 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052146 | 0.052146 | 0.052146 | 0.0 | 0.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24966 | 0.24966 | 0.24966 | 0.0 | 3.09 Other | | 0.01085 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3581 ave 3581 max 3581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122868 ave 122868 max 122868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122868 Ave neighs/atom = 61.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41106982494, Press = 0.576040183052964 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10472.275 -10472.275 -10548.242 -10548.242 293.99812 293.99812 28157.614 28157.614 207.31612 207.31612 39000 -10476.862 -10476.862 -10551.975 -10551.975 290.69293 290.69293 28169.283 28169.283 -896.41127 -896.41127 Loop time of 8.02094 on 1 procs for 1000 steps with 2000 atoms Performance: 10.772 ns/day, 2.228 hours/ns, 124.674 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 | 7.6794 | 7.6794 | 7.6794 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062074 | 0.062074 | 0.062074 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26896 | 0.26896 | 0.26896 | 0.0 | 3.35 Other | | 0.01047 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122914 ave 122914 max 122914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122914 Ave neighs/atom = 61.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410458822719, Press = 1.55546168847519 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10476.862 -10476.862 -10551.975 -10551.975 290.69293 290.69293 28169.283 28169.283 -896.41127 -896.41127 40000 -10472.278 -10472.278 -10549.95 -10549.95 300.59799 300.59799 28164.655 28164.655 -635.67545 -635.67545 Loop time of 7.38353 on 1 procs for 1000 steps with 2000 atoms Performance: 11.702 ns/day, 2.051 hours/ns, 135.436 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.141 | 7.141 | 7.141 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062175 | 0.062175 | 0.062175 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 2.30 Other | | 0.01069 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122770 ave 122770 max 122770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122770 Ave neighs/atom = 61.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403139245627, Press = 0.174674535092 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10472.278 -10472.278 -10549.95 -10549.95 300.59799 300.59799 28164.655 28164.655 -635.67545 -635.67545 41000 -10475.263 -10475.263 -10551.534 -10551.534 295.17864 295.17864 28172.821 28172.821 -564.04991 -564.04991 Loop time of 7.69745 on 1 procs for 1000 steps with 2000 atoms Performance: 11.225 ns/day, 2.138 hours/ns, 129.913 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 | 7.4757 | 7.4757 | 7.4757 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18953 | 0.18953 | 0.18953 | 0.0 | 2.46 Other | | 0.01058 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122732 ave 122732 max 122732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122732 Ave neighs/atom = 61.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3756966516, Press = 1.38645516635947 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10475.263 -10475.263 -10551.534 -10551.534 295.17864 295.17864 28172.821 28172.821 -564.04991 -564.04991 42000 -10474.755 -10474.755 -10551.343 -10551.343 296.4048 296.4048 28189.385 28189.385 -2605.4575 -2605.4575 Loop time of 7.63371 on 1 procs for 1000 steps with 2000 atoms Performance: 11.318 ns/day, 2.120 hours/ns, 130.998 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.453 | 7.453 | 7.453 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 1.94 Other | | 0.01075 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122736 ave 122736 max 122736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122736 Ave neighs/atom = 61.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.33009414471, Press = 1.91812635509167 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10474.755 -10474.755 -10551.343 -10551.343 296.4048 296.4048 28189.385 28189.385 -2605.4575 -2605.4575 43000 -10472.354 -10472.354 -10550.756 -10550.756 303.42674 303.42674 28169.067 28169.067 -978.33405 -978.33405 Loop time of 7.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 10.880 ns/day, 2.206 hours/ns, 125.927 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 | 7.6495 | 7.6495 | 7.6495 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23893 | 0.23893 | 0.23893 | 0.0 | 3.01 Other | | 0.03075 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3555 ave 3555 max 3555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122592 ave 122592 max 122592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122592 Ave neighs/atom = 61.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.29274635042, Press = 1.62803747009204 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10472.354 -10472.354 -10550.756 -10550.756 303.42674 303.42674 28169.067 28169.067 -978.33405 -978.33405 44000 -10476.518 -10476.518 -10551.717 -10551.717 291.02759 291.02759 28180.638 28180.638 -1940.9135 -1940.9135 Loop time of 8.29446 on 1 procs for 1000 steps with 2000 atoms Performance: 10.417 ns/day, 2.304 hours/ns, 120.562 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9908 | 7.9908 | 7.9908 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042307 | 0.042307 | 0.042307 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2506 | 0.2506 | 0.2506 | 0.0 | 3.02 Other | | 0.0107 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122824 ave 122824 max 122824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122824 Ave neighs/atom = 61.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337035144186, Press = 0.398256687618911 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10476.518 -10476.518 -10551.717 -10551.717 291.02759 291.02759 28180.638 28180.638 -1940.9135 -1940.9135 45000 -10471.8 -10471.8 -10549.316 -10549.316 299.99491 299.99491 28192.425 28192.425 -3020.4893 -3020.4893 Loop time of 7.18562 on 1 procs for 1000 steps with 2000 atoms Performance: 12.024 ns/day, 1.996 hours/ns, 139.167 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9632 | 6.9632 | 6.9632 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041983 | 0.041983 | 0.041983 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16985 | 0.16985 | 0.16985 | 0.0 | 2.36 Other | | 0.01058 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122774 ave 122774 max 122774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122774 Ave neighs/atom = 61.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382296847695, Press = 0.5714586203929 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10471.8 -10471.8 -10549.316 -10549.316 299.99491 299.99491 28192.425 28192.425 -3020.4893 -3020.4893 46000 -10475.114 -10475.114 -10551.388 -10551.388 295.18783 295.18783 28208.78 28208.78 -4206.6054 -4206.6054 Loop time of 7.1799 on 1 procs for 1000 steps with 2000 atoms Performance: 12.034 ns/day, 1.994 hours/ns, 139.278 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 | 6.8592 | 6.8592 | 6.8592 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0416 | 0.0416 | 0.0416 | 0.0 | 0.58 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24861 | 0.24861 | 0.24861 | 0.0 | 3.46 Other | | 0.03051 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122668 ave 122668 max 122668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122668 Ave neighs/atom = 61.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409177746061, Press = 0.563793195727403 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10475.114 -10475.114 -10551.388 -10551.388 295.18783 295.18783 28208.78 28208.78 -4206.6054 -4206.6054 47000 -10477.871 -10477.871 -10554.1 -10554.1 295.01382 295.01382 28174.394 28174.394 -1336.9112 -1336.9112 Loop time of 7.38602 on 1 procs for 1000 steps with 2000 atoms Performance: 11.698 ns/day, 2.052 hours/ns, 135.391 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 | 7.1636 | 7.1636 | 7.1636 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19004 | 0.19004 | 0.19004 | 0.0 | 2.57 Other | | 0.01046 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3601 ave 3601 max 3601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122596 ave 122596 max 122596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122596 Ave neighs/atom = 61.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398722704411, Press = 0.747695609713672 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10477.871 -10477.871 -10554.1 -10554.1 295.01382 295.01382 28174.394 28174.394 -1336.9112 -1336.9112 48000 -10473.154 -10473.154 -10550.451 -10550.451 299.14824 299.14824 28165.652 28165.652 -502.99699 -502.99699 Loop time of 7.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 11.843 ns/day, 2.026 hours/ns, 137.073 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0886 | 7.0886 | 7.0886 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 2.11 Other | | 0.03085 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122810 ave 122810 max 122810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122810 Ave neighs/atom = 61.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351197967407, Press = 0.573877535383908 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10449.426 -10449.426 -10536.827 -10536.827 338.24939 338.24939 28136.22 28136.22 1218.8362 1218.8362 49000 -10454.89 -10454.89 -10540.62 -10540.62 331.78575 331.78575 28147.86 28147.86 673.81313 673.81313 Loop time of 7.63899 on 1 procs for 1000 steps with 2000 atoms Performance: 11.310 ns/day, 2.122 hours/ns, 130.907 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2758 | 7.2758 | 7.2758 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081546 | 0.081546 | 0.081546 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25098 | 0.25098 | 0.25098 | 0.0 | 3.29 Other | | 0.03065 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122822 ave 122822 max 122822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122822 Ave neighs/atom = 61.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840273047801, Press = 1.43737078120317 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10454.89 -10454.89 -10540.62 -10540.62 331.78575 331.78575 28147.86 28147.86 673.81313 673.81313 50000 -10448.99 -10448.99 -10537.603 -10537.603 342.94192 342.94192 28144.698 28144.698 1335.9121 1335.9121 Loop time of 6.75845 on 1 procs for 1000 steps with 2000 atoms Performance: 12.784 ns/day, 1.877 hours/ns, 147.963 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4118 | 6.4118 | 6.4118 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11657 | 0.11657 | 0.11657 | 0.0 | 1.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2196 | 0.2196 | 0.2196 | 0.0 | 3.25 Other | | 0.01048 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122750 ave 122750 max 122750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122750 Ave neighs/atom = 61.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908497214166, Press = -0.349801717897293 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10448.99 -10448.99 -10537.603 -10537.603 342.94192 342.94192 28144.698 28144.698 1335.9121 1335.9121 51000 -10456.451 -10456.451 -10542.95 -10542.95 334.76367 334.76367 28194.129 28194.129 -2994.4784 -2994.4784 Loop time of 7.00045 on 1 procs for 1000 steps with 2000 atoms Performance: 12.342 ns/day, 1.945 hours/ns, 142.848 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.777 | 6.777 | 6.777 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19161 | 0.19161 | 0.19161 | 0.0 | 2.74 Other | | 0.01051 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122804 ave 122804 max 122804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122804 Ave neighs/atom = 61.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924288339277, Press = 2.1551151927824 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10456.451 -10456.451 -10542.95 -10542.95 334.76367 334.76367 28194.129 28194.129 -2994.4784 -2994.4784 52000 -10452.04 -10452.04 -10538.244 -10538.244 333.6173 333.6173 28144.588 28144.588 799.20758 799.20758 Loop time of 6.7203 on 1 procs for 1000 steps with 2000 atoms Performance: 12.857 ns/day, 1.867 hours/ns, 148.803 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4474 | 6.4474 | 6.4474 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24103 | 0.24103 | 0.24103 | 0.0 | 3.59 Other | | 0.01059 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122570 ave 122570 max 122570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122570 Ave neighs/atom = 61.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941357702384, Press = -0.767776045223444 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10452.04 -10452.04 -10538.244 -10538.244 333.6173 333.6173 28144.588 28144.588 799.20758 799.20758 53000 -10457.244 -10457.244 -10542.985 -10542.985 331.8268 331.8268 28150.461 28150.461 449.3928 449.3928 Loop time of 7.00069 on 1 procs for 1000 steps with 2000 atoms Performance: 12.342 ns/day, 1.945 hours/ns, 142.843 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7384 | 6.7384 | 6.7384 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081536 | 0.081536 | 0.081536 | 0.0 | 1.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13021 | 0.13021 | 0.13021 | 0.0 | 1.86 Other | | 0.05056 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3614 ave 3614 max 3614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122834 ave 122834 max 122834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122834 Ave neighs/atom = 61.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940042235628, Press = 1.09872483239377 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10457.244 -10457.244 -10542.985 -10542.985 331.8268 331.8268 28150.461 28150.461 449.3928 449.3928 54000 -10454.057 -10454.057 -10541.45 -10541.45 338.21731 338.21731 28147.699 28147.699 759.11562 759.11562 Loop time of 6.97142 on 1 procs for 1000 steps with 2000 atoms Performance: 12.393 ns/day, 1.937 hours/ns, 143.443 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7387 | 6.7387 | 6.7387 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041174 | 0.041174 | 0.041174 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 2.31 Other | | 0.03062 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122780 ave 122780 max 122780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122780 Ave neighs/atom = 61.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987983385991, Press = -0.390605148786273 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10454.057 -10454.057 -10541.45 -10541.45 338.21731 338.21731 28147.699 28147.699 759.11562 759.11562 55000 -10454.565 -10454.565 -10540.126 -10540.126 331.13113 331.13113 28122.012 28122.012 2399.6826 2399.6826 Loop time of 7.17632 on 1 procs for 1000 steps with 2000 atoms Performance: 12.040 ns/day, 1.993 hours/ns, 139.347 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8729 | 6.8729 | 6.8729 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25098 | 0.25098 | 0.25098 | 0.0 | 3.50 Other | | 0.03074 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122802 ave 122802 max 122802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122802 Ave neighs/atom = 61.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016482094056, Press = 1.11238112821487 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10454.565 -10454.565 -10540.126 -10540.126 331.13113 331.13113 28122.012 28122.012 2399.6826 2399.6826 56000 -10456.719 -10456.719 -10543.173 -10543.173 334.58551 334.58551 28215.278 28215.278 -4731.516 -4731.516 Loop time of 6.84073 on 1 procs for 1000 steps with 2000 atoms Performance: 12.630 ns/day, 1.900 hours/ns, 146.183 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5184 | 6.5184 | 6.5184 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081417 | 0.081417 | 0.081417 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23037 | 0.23037 | 0.23037 | 0.0 | 3.37 Other | | 0.01047 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3594 ave 3594 max 3594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122930 ave 122930 max 122930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122930 Ave neighs/atom = 61.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.051700596857, Press = 1.13871634876946 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10456.719 -10456.719 -10543.173 -10543.173 334.58551 334.58551 28215.278 28215.278 -4731.516 -4731.516 57000 -10453.986 -10453.986 -10540.1 -10540.1 333.26975 333.26975 28136.251 28136.251 1831.1507 1831.1507 Loop time of 7.102 on 1 procs for 1000 steps with 2000 atoms Performance: 12.166 ns/day, 1.973 hours/ns, 140.805 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7795 | 6.7795 | 6.7795 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23073 | 0.23073 | 0.23073 | 0.0 | 3.25 Other | | 0.03053 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122658 ave 122658 max 122658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122658 Ave neighs/atom = 61.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986704383477, Press = 0.328518696997342 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10453.986 -10453.986 -10540.1 -10540.1 333.26975 333.26975 28136.251 28136.251 1831.1507 1831.1507 58000 -10454.562 -10454.562 -10539.911 -10539.911 330.31231 330.31231 28165.23 28165.23 -1094.1624 -1094.1624 Loop time of 6.72296 on 1 procs for 1000 steps with 2000 atoms Performance: 12.851 ns/day, 1.867 hours/ns, 148.744 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4604 | 6.4604 | 6.4604 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041385 | 0.041385 | 0.041385 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 2.54 Other | | 0.05053 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122958 ave 122958 max 122958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122958 Ave neighs/atom = 61.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980819825138, Press = 0.441964170534297 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10454.562 -10454.562 -10539.911 -10539.911 330.31231 330.31231 28165.23 28165.23 -1094.1624 -1094.1624 59000 -10453.26 -10453.26 -10539.888 -10539.888 335.25974 335.25974 28156.092 28156.092 -297.80911 -297.80911 Loop time of 6.71836 on 1 procs for 1000 steps with 2000 atoms Performance: 12.860 ns/day, 1.866 hours/ns, 148.846 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4567 | 6.4567 | 6.4567 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 2.23 Other | | 0.07047 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122788 ave 122788 max 122788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122788 Ave neighs/atom = 61.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986356635322, Press = 0.471275877296488 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10453.26 -10453.26 -10539.888 -10539.888 335.25974 335.25974 28156.092 28156.092 -297.80911 -297.80911 60000 -10454.801 -10454.801 -10540.373 -10540.373 331.17213 331.17213 28114.092 28114.092 3494.4598 3494.4598 Loop time of 6.89591 on 1 procs for 1000 steps with 2000 atoms Performance: 12.529 ns/day, 1.916 hours/ns, 145.014 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6904 | 6.6904 | 6.6904 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05122 | 0.05122 | 0.05122 | 0.0 | 0.74 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 1.79 Other | | 0.03055 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122808 ave 122808 max 122808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122808 Ave neighs/atom = 61.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04905051152, Press = 1.26589785915359 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10454.801 -10454.801 -10540.373 -10540.373 331.17213 331.17213 28114.092 28114.092 3494.4598 3494.4598 61000 -10454.935 -10454.935 -10540.106 -10540.106 329.61796 329.61796 28204.714 28204.714 -4319.0044 -4319.0044 Loop time of 6.91393 on 1 procs for 1000 steps with 2000 atoms Performance: 12.497 ns/day, 1.921 hours/ns, 144.635 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6701 | 6.6701 | 6.6701 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.17121 | 0.17121 | 0.17121 | 0.0 | 2.48 Other | | 0.05067 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3667 ave 3667 max 3667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122894 ave 122894 max 122894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122894 Ave neighs/atom = 61.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064351034826, Press = 0.303905561671061 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10454.935 -10454.935 -10540.106 -10540.106 329.61796 329.61796 28204.714 28204.714 -4319.0044 -4319.0044 62000 -10454.507 -10454.507 -10539.444 -10539.444 328.71193 328.71193 28118.974 28118.974 2573.1701 2573.1701 Loop time of 7.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 11.923 ns/day, 2.013 hours/ns, 137.992 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 | 6.9846 | 6.9846 | 6.9846 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061178 | 0.061178 | 0.061178 | 0.0 | 0.84 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 2.35 Other | | 0.03059 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3590 ave 3590 max 3590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122580 ave 122580 max 122580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122580 Ave neighs/atom = 61.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067694338951, Press = 0.96075459182366 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10454.507 -10454.507 -10539.444 -10539.444 328.71193 328.71193 28118.974 28118.974 2573.1701 2573.1701 63000 -10462.218 -10462.218 -10543.74 -10543.74 315.49968 315.49968 28188.818 28188.818 -2817.9302 -2817.9302 Loop time of 7.06234 on 1 procs for 1000 steps with 2000 atoms Performance: 12.234 ns/day, 1.962 hours/ns, 141.596 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7799 | 6.7799 | 6.7799 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041437 | 0.041437 | 0.041437 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19043 | 0.19043 | 0.19043 | 0.0 | 2.70 Other | | 0.05055 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3601 ave 3601 max 3601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122854 ave 122854 max 122854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122854 Ave neighs/atom = 61.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.010699682237, Press = 0.620808722114006 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10462.218 -10462.218 -10543.74 -10543.74 315.49968 315.49968 28188.818 28188.818 -2817.9302 -2817.9302 64000 -10453.826 -10453.826 -10540.038 -10540.038 333.64876 333.64876 28135.194 28135.194 1494.5967 1494.5967 Loop time of 7.14093 on 1 procs for 1000 steps with 2000 atoms Performance: 12.099 ns/day, 1.984 hours/ns, 140.038 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7949 | 6.7949 | 6.7949 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3141 | 0.3141 | 0.3141 | 0.0 | 4.40 Other | | 0.0107 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122642 ave 122642 max 122642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122642 Ave neighs/atom = 61.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017108587068, Press = -0.215519087803077 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10453.826 -10453.826 -10540.038 -10540.038 333.64876 333.64876 28135.194 28135.194 1494.5967 1494.5967 65000 -10452.124 -10452.124 -10538.12 -10538.12 332.81439 332.81439 28150.554 28150.554 -48.103477 -48.103477 Loop time of 6.85537 on 1 procs for 1000 steps with 2000 atoms Performance: 12.603 ns/day, 1.904 hours/ns, 145.871 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6183 | 6.6183 | 6.6183 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18537 | 0.18537 | 0.18537 | 0.0 | 2.70 Other | | 0.03051 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122784 ave 122784 max 122784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122784 Ave neighs/atom = 61.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041397541124, Press = 0.999635239444388 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10452.124 -10452.124 -10538.12 -10538.12 332.81439 332.81439 28150.554 28150.554 -48.103477 -48.103477 66000 -10455.696 -10455.696 -10542.799 -10542.799 337.09769 337.09769 28124.676 28124.676 2576.1203 2576.1203 Loop time of 7.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 12.149 ns/day, 1.975 hours/ns, 140.613 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8692 | 6.8692 | 6.8692 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19079 | 0.19079 | 0.19079 | 0.0 | 2.68 Other | | 0.03049 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122834 ave 122834 max 122834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122834 Ave neighs/atom = 61.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091560101662, Press = 0.216970562198545 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10455.696 -10455.696 -10542.799 -10542.799 337.09769 337.09769 28124.676 28124.676 2576.1203 2576.1203 67000 -10456.272 -10456.272 -10540.742 -10540.742 326.90688 326.90688 28202.583 28202.583 -4314.1665 -4314.1665 Loop time of 6.79579 on 1 procs for 1000 steps with 2000 atoms Performance: 12.714 ns/day, 1.888 hours/ns, 147.150 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4473 | 6.4473 | 6.4473 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088824 | 0.088824 | 0.088824 | 0.0 | 1.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24905 | 0.24905 | 0.24905 | 0.0 | 3.66 Other | | 0.01059 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3607 ave 3607 max 3607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122914 ave 122914 max 122914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122914 Ave neighs/atom = 61.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103981704762, Press = 1.38543499933311 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10456.272 -10456.272 -10540.742 -10540.742 326.90688 326.90688 28202.583 28202.583 -4314.1665 -4314.1665 68000 -10454.657 -10454.657 -10540.281 -10540.281 331.37208 331.37208 28138.606 28138.606 1967.4746 1967.4746 Loop time of 6.96696 on 1 procs for 1000 steps with 2000 atoms Performance: 12.401 ns/day, 1.935 hours/ns, 143.535 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7055 | 6.7055 | 6.7055 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041094 | 0.041094 | 0.041094 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20998 | 0.20998 | 0.20998 | 0.0 | 3.01 Other | | 0.01036 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3572 ave 3572 max 3572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122610 ave 122610 max 122610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122610 Ave neighs/atom = 61.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053014645224, Press = -0.372043027745295 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10454.657 -10454.657 -10540.281 -10540.281 331.37208 331.37208 28138.606 28138.606 1967.4746 1967.4746 69000 -10455.886 -10455.886 -10542.512 -10542.512 335.25144 335.25144 28146.62 28146.62 859.57443 859.57443 Loop time of 7.38821 on 1 procs for 1000 steps with 2000 atoms Performance: 11.694 ns/day, 2.052 hours/ns, 135.351 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 | 7.1051 | 7.1051 | 7.1051 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21129 | 0.21129 | 0.21129 | 0.0 | 2.86 Other | | 0.03062 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122796 ave 122796 max 122796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122796 Ave neighs/atom = 61.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.055500598259, Press = 1.13130754091111 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10455.886 -10455.886 -10542.512 -10542.512 335.25144 335.25144 28146.62 28146.62 859.57443 859.57443 70000 -10455.117 -10455.117 -10542.029 -10542.029 336.35705 336.35705 28187.74 28187.74 -2441.6603 -2441.6603 Loop time of 7.01642 on 1 procs for 1000 steps with 2000 atoms Performance: 12.314 ns/day, 1.949 hours/ns, 142.523 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6943 | 6.6943 | 6.6943 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041532 | 0.041532 | 0.041532 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 3.56 Other | | 0.03063 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122788 ave 122788 max 122788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122788 Ave neighs/atom = 61.394 Neighbor list builds = 0 Dangerous builds = 0 28154.5521987126 LAMMPS calculation completed Potential info: V potential Atomic number: 23