LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 0 0) to (42.1072 42.1072 42.1072) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000457048 secs Initial system volume: 74656.6742285268 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14774.269 -14774.269 -14905.125 -14905.125 253.15 253.15 74656.674 74656.674 1872.1782 1872.1782 1000 -14618.701 -14618.701 -14757.705 -14757.705 268.91305 268.91305 77914.942 77914.942 -231.1768 -231.1768 Loop time of 23.7443 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.596 hours/ns, 42.115 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 97.05 Neigh | 0.19541 | 0.19541 | 0.19541 | 0.0 | 0.82 Comm | 0.095811 | 0.095811 | 0.095811 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36791 | 0.36791 | 0.36791 | 0.0 | 1.55 Other | | 0.0414 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615280 ave 615280 max 615280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615280 Ave neighs/atom = 153.82 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14618.701 -14618.701 -14757.705 -14757.705 268.91305 268.91305 77914.942 77914.942 -231.1768 -231.1768 2000 -14635.449 -14635.449 -14763.18 -14763.18 247.10417 247.10417 77698.8 77698.8 95.736793 95.736793 Loop time of 20.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.829 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.089 | 20.089 | 20.089 | 0.0 | 96.08 Neigh | 0.29304 | 0.29304 | 0.29304 | 0.0 | 1.40 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 0.65 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36718 | 0.36718 | 0.36718 | 0.0 | 1.76 Other | | 0.02349 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617916 ave 617916 max 617916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617916 Ave neighs/atom = 154.479 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14558.899 -14558.899 -14722.636 -14722.636 316.76108 316.76108 78665.53 78665.53 3.6577273 3.6577273 3000 -14560.059 -14560.059 -14719.72 -14719.72 308.8766 308.8766 78766.511 78766.511 -229.21883 -229.21883 Loop time of 21.6633 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.161 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.916 | 20.916 | 20.916 | 0.0 | 96.55 Neigh | 0.3136 | 0.3136 | 0.3136 | 0.0 | 1.45 Comm | 0.095778 | 0.095778 | 0.095778 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31783 | 0.31783 | 0.31783 | 0.0 | 1.47 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610772 ave 610772 max 610772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610772 Ave neighs/atom = 152.693 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14560.059 -14560.059 -14719.72 -14719.72 308.8766 308.8766 78766.511 78766.511 -229.21883 -229.21883 4000 -14557.203 -14557.203 -14721.724 -14721.724 318.2768 318.2768 78721.21 78721.21 -214.79982 -214.79982 Loop time of 22.2257 on 1 procs for 1000 steps with 4000 atoms Performance: 3.887 ns/day, 6.174 hours/ns, 44.993 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.532 | 21.532 | 21.532 | 0.0 | 96.88 Neigh | 0.33353 | 0.33353 | 0.33353 | 0.0 | 1.50 Comm | 0.072713 | 0.072713 | 0.072713 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26722 | 0.26722 | 0.26722 | 0.0 | 1.20 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610520 ave 610520 max 610520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610520 Ave neighs/atom = 152.63 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14557.203 -14557.203 -14721.724 -14721.724 318.2768 318.2768 78721.21 78721.21 -214.79982 -214.79982 5000 -14565.536 -14565.536 -14725.379 -14725.379 309.2266 309.2266 78507.613 78507.613 430.79637 430.79637 Loop time of 20.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.633 hours/ns, 49.312 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing b breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.359 | 20.359 | 20.359 | 0.0 | 96.38 Neigh | 0.31176 | 0.31176 | 0.31176 | 0.0 | 1.48 Comm | 0.13531 | 0.13531 | 0.13531 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29704 | 0.29704 | 0.29704 | 0.0 | 1.41 Other | | 0.02056 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612182 ave 612182 max 612182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612182 Ave neighs/atom = 153.046 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 290.368736700758, Press = -134.875777926931 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14586.338 -14586.338 -14737.671 -14737.671 292.76283 292.76283 78387.798 78387.798 -352.92028 -352.92028 6000 -14585.146 -14585.146 -14739.627 -14739.627 298.85454 298.85454 78205.749 78205.749 311.22225 311.22225 Loop time of 21.4645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.025 ns/day, 5.962 hours/ns, 46.589 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.838 | 20.838 | 20.838 | 0.0 | 97.08 Neigh | 0.25872 | 0.25872 | 0.25872 | 0.0 | 1.21 Comm | 0.075591 | 0.075591 | 0.075591 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25117 | 0.25117 | 0.25117 | 0.0 | 1.17 Other | | 0.04075 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614050 ave 614050 max 614050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614050 Ave neighs/atom = 153.512 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 293.171926652151, Press = -3.68100283054622 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14585.146 -14585.146 -14739.627 -14739.627 298.85454 298.85454 78205.749 78205.749 311.22225 311.22225 7000 -14588.68 -14588.68 -14737.972 -14737.972 288.81549 288.81549 78316.528 78316.528 -181.1082 -181.1082 Loop time of 27.3789 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.524 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.531 | 26.531 | 26.531 | 0.0 | 96.90 Neigh | 0.36786 | 0.36786 | 0.36786 | 0.0 | 1.34 Comm | 0.076144 | 0.076144 | 0.076144 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38241 | 0.38241 | 0.38241 | 0.0 | 1.40 Other | | 0.02098 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612050 ave 612050 max 612050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612050 Ave neighs/atom = 153.012 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.923326020566, Press = -18.6885055557264 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14588.68 -14588.68 -14737.972 -14737.972 288.81549 288.81549 78316.528 78316.528 -181.1082 -181.1082 8000 -14580.796 -14580.796 -14732.717 -14732.717 293.90181 293.90181 78514.139 78514.139 -441.96856 -441.96856 Loop time of 29.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.543 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.82 | 28.82 | 28.82 | 0.0 | 96.67 Neigh | 0.39939 | 0.39939 | 0.39939 | 0.0 | 1.34 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4169 | 0.4169 | 0.4169 | 0.0 | 1.40 Other | | 0.06074 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612402 ave 612402 max 612402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612402 Ave neighs/atom = 153.101 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 293.207532434597, Press = -0.604969542481102 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14580.796 -14580.796 -14732.717 -14732.717 293.90181 293.90181 78514.139 78514.139 -441.96856 -441.96856 9000 -14588.043 -14588.043 -14738.219 -14738.219 290.52525 290.52525 78165.464 78165.464 715.96487 715.96487 Loop time of 29.7649 on 1 procs for 1000 steps with 4000 atoms Performance: 2.903 ns/day, 8.268 hours/ns, 33.597 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.917 | 28.917 | 28.917 | 0.0 | 97.15 Neigh | 0.35086 | 0.35086 | 0.35086 | 0.0 | 1.18 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.56 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.25025 | 0.25025 | 0.25025 | 0.0 | 0.84 Other | | 0.08075 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613042 ave 613042 max 613042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613042 Ave neighs/atom = 153.261 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 292.974848013754, Press = 1.04752629253523 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14588.043 -14588.043 -14738.219 -14738.219 290.52525 290.52525 78165.464 78165.464 715.96487 715.96487 10000 -14585.348 -14585.348 -14736.064 -14736.064 256.08364 77820.852 77820.852 -486.6931 -486.6931 Loop time of 30.4052 on 1 procs for 1000 steps with 4000 atoms Performance: 2.842 ns/day, 8.446 hours/ns, 32.889 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.317 | 29.317 | 29.317 | 0.0 | 96.42 Neigh | 0.33167 | 0.33167 | 0.33167 | 0.0 | 1.09 Comm | 0.15554 | 0.15554 | 0.15554 | 0.0 | 0.51 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 1.64 Other | | 0.1013 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616074 ave 616074 max 616074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616074 Ave neighs/atom = 154.018 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.270165923586, Press = -4.90118527446274 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14631.723 -14631.723 -14764.096 -14764.096 256.08364 256.08364 77820.852 77820.852 -486.6931 -486.6931 11000 -14629.127 -14629.127 -14759.088 -14759.088 251.41887 251.41887 77835.277 77835.277 -246.39409 -246.39409 Loop time of 31.7204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.824 | 30.824 | 30.824 | 0.0 | 97.18 Neigh | 0.32455 | 0.32455 | 0.32455 | 0.0 | 1.02 Comm | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41579 | 0.41579 | 0.41579 | 0.0 | 1.31 Other | | 0.04058 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615880 ave 615880 max 615880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615880 Ave neighs/atom = 153.97 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.34664653192, Press = -4.16255724413209 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14629.127 -14629.127 -14759.088 -14759.088 251.41887 251.41887 77835.277 77835.277 -246.39409 -246.39409 12000 -14631.163 -14631.163 -14761.821 -14761.821 252.76689 252.76689 77922.014 77922.014 -807.90716 -807.90716 Loop time of 28.3496 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 35.274 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.598 | 27.598 | 27.598 | 0.0 | 97.35 Neigh | 0.3649 | 0.3649 | 0.3649 | 0.0 | 1.29 Comm | 0.095915 | 0.095915 | 0.095915 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25018 | 0.25018 | 0.25018 | 0.0 | 0.88 Other | | 0.04052 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617684 ave 617684 max 617684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617684 Ave neighs/atom = 154.421 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.423520759099, Press = -2.17109142070234 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14631.163 -14631.163 -14761.821 -14761.821 252.76689 252.76689 77922.014 77922.014 -807.90716 -807.90716 13000 -14629.015 -14629.015 -14759.17 -14759.17 251.79389 251.79389 77882.67 77882.67 -368.34643 -368.34643 Loop time of 27.0971 on 1 procs for 1000 steps with 4000 atoms Performance: 3.189 ns/day, 7.527 hours/ns, 36.904 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.148 | 26.148 | 26.148 | 0.0 | 96.50 Neigh | 0.33372 | 0.33372 | 0.33372 | 0.0 | 1.23 Comm | 0.094897 | 0.094897 | 0.094897 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4794 | 0.4794 | 0.4794 | 0.0 | 1.77 Other | | 0.04072 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616856 ave 616856 max 616856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616856 Ave neighs/atom = 154.214 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.357180600483, Press = -0.302693009297595 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14629.015 -14629.015 -14759.17 -14759.17 251.79389 251.79389 77882.67 77882.67 -368.34643 -368.34643 14000 -14631.663 -14631.663 -14761.178 -14761.178 250.55463 250.55463 77822.035 77822.035 -313.11087 -313.11087 Loop time of 27.8865 on 1 procs for 1000 steps with 4000 atoms Performance: 3.098 ns/day, 7.746 hours/ns, 35.860 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.11 | 27.11 | 27.11 | 0.0 | 97.21 Neigh | 0.35127 | 0.35127 | 0.35127 | 0.0 | 1.26 Comm | 0.11503 | 0.11503 | 0.11503 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28926 | 0.28926 | 0.28926 | 0.0 | 1.04 Other | | 0.0212 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616272 ave 616272 max 616272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616272 Ave neighs/atom = 154.068 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.37811843719, Press = 0.66470618333516 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14631.663 -14631.663 -14761.178 -14761.178 250.55463 250.55463 77822.035 77822.035 -313.11087 -313.11087 15000 -14634.585 -14634.585 -14762.635 -14762.635 247.72077 247.72077 77806.195 77806.195 -376.76203 -376.76203 Loop time of 28.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 3.084 ns/day, 7.782 hours/ns, 35.694 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.152 | 27.152 | 27.152 | 0.0 | 96.91 Neigh | 0.3186 | 0.3186 | 0.3186 | 0.0 | 1.14 Comm | 0.07513 | 0.07513 | 0.07513 | 0.0 | 0.27 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.45037 | 0.45037 | 0.45037 | 0.0 | 1.61 Other | | 0.02054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617200 ave 617200 max 617200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617200 Ave neighs/atom = 154.3 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.242336308421, Press = 3.23568852991499 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14634.585 -14634.585 -14762.635 -14762.635 247.72077 247.72077 77806.195 77806.195 -376.76203 -376.76203 16000 -14628.499 -14628.499 -14760.821 -14760.821 255.9864 255.9864 77796.093 77796.093 -73.082921 -73.082921 Loop time of 25.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.001 hours/ns, 39.679 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.34 | 24.34 | 24.34 | 0.0 | 96.58 Neigh | 0.30221 | 0.30221 | 0.30221 | 0.0 | 1.20 Comm | 0.074999 | 0.074999 | 0.074999 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42406 | 0.42406 | 0.42406 | 0.0 | 1.68 Other | | 0.06079 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617074 ave 617074 max 617074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617074 Ave neighs/atom = 154.268 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.205017777659, Press = 0.581007696987836 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14628.499 -14628.499 -14760.821 -14760.821 255.9864 255.9864 77796.093 77796.093 -73.082921 -73.082921 17000 -14634.675 -14634.675 -14764.082 -14764.082 250.34647 250.34647 77619.787 77619.787 434.62788 434.62788 Loop time of 22.4429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.850 ns/day, 6.234 hours/ns, 44.557 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.827 | 21.827 | 21.827 | 0.0 | 97.26 Neigh | 0.27025 | 0.27025 | 0.27025 | 0.0 | 1.20 Comm | 0.05474 | 0.05474 | 0.05474 | 0.0 | 0.24 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 1.21 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617702 ave 617702 max 617702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617702 Ave neighs/atom = 154.425 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.131124681108, Press = -0.612656068734225 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14634.675 -14634.675 -14764.082 -14764.082 250.34647 250.34647 77619.787 77619.787 434.62788 434.62788 18000 -14630.415 -14630.415 -14763.736 -14763.736 257.91842 257.91842 77610.093 77610.093 493.78523 493.78523 Loop time of 24.4469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.905 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.753 | 23.753 | 23.753 | 0.0 | 97.16 Neigh | 0.28105 | 0.28105 | 0.28105 | 0.0 | 1.15 Comm | 0.075306 | 0.075306 | 0.075306 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29663 | 0.29663 | 0.29663 | 0.0 | 1.21 Other | | 0.0407 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617450 ave 617450 max 617450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617450 Ave neighs/atom = 154.363 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.100085745075, Press = -0.598203505952508 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14630.415 -14630.415 -14763.736 -14763.736 257.91842 257.91842 77610.093 77610.093 493.78523 493.78523 19000 -14629.995 -14629.995 -14761.544 -14761.544 254.49035 254.49035 77710.115 77710.115 268.15398 268.15398 Loop time of 24.0506 on 1 procs for 1000 steps with 4000 atoms Performance: 3.592 ns/day, 6.681 hours/ns, 41.579 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.355 | 23.355 | 23.355 | 0.0 | 97.11 Neigh | 0.2892 | 0.2892 | 0.2892 | 0.0 | 1.20 Comm | 0.094753 | 0.094753 | 0.094753 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 1.04 Other | | 0.06061 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616756 ave 616756 max 616756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616756 Ave neighs/atom = 154.189 Neighbor list builds = 9 Dangerous builds = 0 flag:ds = 0 flag: Temp = 293.211720422026, Press = -1.26348277631887 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14581.689 -14581.689 -14733.71 -14733.71 294.09458 294.09458 78306.442 78306.442 414.22782 414.22782 20000 -14582.216 -14582.216 -14732.817 -14732.817 291.34797 291.34797 78331.503 78331.503 308.08341 308.08341 Loop time of 22.3828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.677 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 97.00 Neigh | 0.28482 | 0.28482 | 0.28482 | 0.0 | 1.27 Comm | 0.095163 | 0.095163 | 0.095163 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2713 | 0.2713 | 0.2713 | 0.0 | 1.21 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612116 ave 612116 max 612116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612116 Ave neighs/atom = 153.029 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 293.225749854678, Press = -0.759355013640301 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14582.216 -14582.216 -14732.817 -14732.817 291.34797 291.34797 78331.503 78331.503 308.08341 308.08341 21000 -14586.074 -14586.074 -14737.303 -14737.303 292.56293 292.56293 78262.01 78262.01 300.73224 300.73224 Loop time of 20.7157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.273 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.092 | 20.092 | 20.092 | 0.0 | 96.99 Neigh | 0.26626 | 0.26626 | 0.26626 | 0.0 | 1.29 Comm | 0.095487 | 0.095487 | 0.095487 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24173 | 0.24173 | 0.24173 | 0.0 | 1.17 Other | | 0.02044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613904 ave 613904 max 613904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613904 Ave neighs/atom = 153.476 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 293.165134010786, Press = 2.04229235833547 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14586.074 -14586.074 -14737.303 -14737.303 292.56293 292.56293 78262.01 78262.01 300.73224 300.73224 22000 -14580.366 -14580.366 -14734.722 -14734.722 298.61249 298.61249 78395.522 78395.522 -91.660003 -91.660003 Loop time of 20.3138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.253 ns/day, 5.643 h.551 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 97.11 Neigh | 0.19088 | 0.19088 | 0.19088 | 0.0 | 0.98 Comm | 0.074954 | 0.074954 | 0.074954 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27341 | 0.27341 | 0.27341 | 0.0 | 1.41 Other | | 0.02092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615844 ave 615844 max 615844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615844 Ave neighs/atom = 153.961 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 252.968029450221, Press = -1.25577001705068 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14626.878 -14626.878 -14761.203 -14761.203 259.85944 259.85944 77805.992 77805.992 -164.37583 -164.37583 23000 -14633.169 -14633.169 -14765.579 -14765.579 256.15652 256.15652 77730.435 77730.435 -183.05096 -183.05096 Loop time of 16.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 5.183 ns/day, 4.630 hours/ns, 59.991 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.217 | 16.217 | 16.217 | 0.0 | 97.29 Neigh | 0.1464 | 0.1464 | 0.1464 | 0.0 | 0.88 Comm | 0.054583 | 0.054583 | 0.054583 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21029 | 0.21029 | 0.21029 | 0.0 | 1.26 Other | | 0.04064 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616238 ave 616238 max 616238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616238 Ave neighs/atom = 154.06 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 252.92934954016, Press = -2.57930748500172 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14633.169 -14633.169 -14765.579 -14765.579 256.15652 256.15652 77730.435 77730.435 -183.05096 -183.05096 24000 -14633.033 -14633.033 -14762.113 -14762.113 249.71493 249.71493 77759.308 77759.308 -100.29334 -100.29334 Loop time of 17.2257 on 1 procs for 1000 steps with 4000 atoms Performance: 5.016 ns/day, 4.785 hours/ns, 58.053 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.769 | 16.769 | 16.769 | 0.0 | 97.35 Neigh | 0.17078 | 0.17078 | 0.17078 | 0.0 | 0.99 Comm | 0.054462 | 0.054462 | 0.054462 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21008 | 0.21008 | 0.21008 | 0.0 | 1.22 Other | | 0.02139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histo8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613864 ave 613864 max 613864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613864 Ave neighs/atom = 153.466 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 293.200940314693, Press = 0.640340055706763 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14582.795 -14582.795 -14735.134 -14735.134 294.70962 294.70962 78249.714 78249.714 553.62104 553.62104 25000 -14585.663 -14585.663 -14736.381 -14736.381 291.57551 291.57551 78350.056 78350.056 -94.638855 -94.638855 Loop time of 16.1072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.474 hours/ns, 62.084 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.534 | 15.534 | 15.534 | 0.0 | 96.44 Neigh | 0.24785 | 0.24785 | 0.24785 | 0.0 | 1.54 Comm | 0.094764 | 0.094764 | 0.094764 | 0.0 | 0.59 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18984 | 0.18984 | 0.18984 | 0.0 | 1.18 Other | | 0.04028 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612472 ave 612472 max 612472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612472 Ave neighs/atom = 153.118 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 293.25280759814, Press = -0.97478764223186 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14585.663 -14585.663 -14736.381 -14736.381 291.57551 291.57551 78350.056 78350.056 -94.638855 -94.638855 26000 -14583.684 -14583.684 -14736.504 -14736.504 295.64006 295.64006 78462.7 78462.7 -708.04608 -708.04608 Loop time of 15.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 5.711 ns/day, 4.202 hours/ns, 66.101 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 96.87 Neigh | 0.17481 | 0.17481 | 0.17481 | 0.0 | 1.16 Comm | 0.076791 | 0.076791 | 0.076791 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20153 | 0.20153 | 0.20153 | 0.0 | 1.33 Other | | 0.02053 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612792 ave 612792 max 612792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612792 Ave neighs/atom = 153.198 Neighbor list builds = 10 Dangerous builds = 0 78352.661366253 LAMMPS calculation completed 434 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14560.342 -14560.342 -14725.674 -14725.674 319.84701 319.84701 78604.399 78604.399 -49.879399 -49.879399 27000 -14559.402 -14559.402 -14719.105 -14719.105 308.95501 308.95501 78654.536 78654.536 245.16551 245.16551 Loop time of 14.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 6.033 ns/day, 3.978 hours/ns, 69.827 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.852 | 13.852 | 13.852 | 0.0 | 96.72 Neigh | 0.22211 | 0.22211 | 0.22211 | 0.0 | 1.55 Comm | 0.055503 | 0.055503 | 0.055503 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17075 | 0.17075 | 0.17075 | 0.0 | 1.19 Other | | 0.02078 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611948 ave 611948 max 611948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611948 Ave neighs/atom = 152.987 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.00022722966, Press = 2.56385546758386 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14559.402 -14559.402 -14719.105 -14719.105 308.95501 308.95501 78654.536 78654.536 245.16551 245.16551 28000 -14560.23 -14560.23 -14718.37 -14718.37 305.93119 305.93119 78525.79 78525.79 1152.3881 1152.3881 Loop time of 13.9306 on 1 procs for 1000 steps with 4000 atoms Performance: 6.202 ns/day, 3.870 hours/ns, 71.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 96.71 Neigh | 0.2062 | 0.2062 | 0.2062 | 0.0 | 1.48 Comm | 0.056268 | 0.056268 | 0.056268 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17466 | 0.17466 | 0.17466 | 0.0 | 1.25 Other | | 0.02069 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610118 ave 610118 max 610118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610118 Ave neighs/atom = 152.53 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.06336173647, Press = 0.493304306040657 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14560.23 -14560.23 -14718.37 -14718.37 305.93119 305.93119 78525.79 78525.79 1152.3881 1152.3881 29000 -14561.802 -14561.802 -14721.741 -14721.741 309.41395 309.41395 78843.708 78843.708 -855.24828 -855.24828 Loop time of 13.6186 on 1 procs for 1000 steps with 4000 atoms Performance: 6.344 ns/day, 3.783 hours/ns, 73.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.157 | 13.157 | 13.157 | 0.0 | 96.61 Neigh | 0.21789 | 0.21789 | 0.21789 | 0.0 | 1.60 Comm | 0.05462 | 0.05462 | 0.05462 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16913 | 0.16913 | 0.16913 | 0.0 | 1.24 Other | | 0.02003 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609458 ave 609458 max 609458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609458 Ave neighs/atom = 152.364 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 313.049076400409, Press = 0.899446463896459 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14561.802 -14561.802 -14721.741 -14721.741 309.41395 309.41395 78843.708 78843.708 -855.24828 -855.24828 30000 -14559.472 -14559.472 -14724.046 -14724.046 318.37958 318.37958 78536.952 78536.952 531.65934 531.65934 Loop time of 18.7632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.296 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 96.99 Neigh | 0.25859 | 0.25859 | 0.25859 | 0.0 | 1.38 Comm | 0.055346 | 0.055346 | 0.055346 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21005 | 0.21005 | 0.21005 | 0.0 | 1.12 Other | | 0.04043 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611878 ave 611878 max 611878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611878 Ave neighs/atom = 152.97 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.066099719046, Press = 1.05390149940444 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14559.472 -14559.472 -14724.046 -14724.046 318.37958 318.37958 78536.952 78536.952 531.65934 531.65934 31000 -14558.495 -14558.495 -14718.652 -14718.652 309.83478 309.83478 78846.479 78846.479 -525.09986 -525.09986 Loop time of 18.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.799 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.929 | 17.929 | 17.929 | 0.0 | 96.46 Neigh | 0.3106 | 0.3106 | 0.3106 | 0.0 | 1.67 Comm | 0.055895 | 0.055895 | 0.055895 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27156 | 0.27156 | 0.27156 | 0.0 | 1.46 Other | | 0.02069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609012 ave 609012 max 609012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609012 Ave neighs/atom = 152.253 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 313.067931349554, Press = 0.417951691126735 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14558.495 -14558.495 -14718.652 -14718.652 309.83478 309.83478 78846.479 78846.479 -525.09986 -525.09986 32000 -14553.944 -14553.944 -14718.932 -14718.932 319.18063 319.18063 78785.778 78785.778 -279.62055 -279.62055 Loop time of 19.3873 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.580 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 96.77 Neigh | 0.26949 | 0.26949 | 0.26949 | 0.0 | 1.39 Comm | 0.055618 | 0.055618 | 0.055618 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28023 | 0.28023 | 0.28023 | 0.0 | 1.45 Other | | 0.02051 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611914 ave 611914 max 611914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611914 Ave neighs/atom = 152.978 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.083898050435, Press = 2.27629454607936 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14553.944 -14553.944 -14718.932 -14718.932 319.18063 319.18063 78785.778 78785.778 -279.62055 -279.62055 33000 -14556.16 -14556.16 -14716.914 -14716.914 310.98963 310.98963 78728.861 78728.861 207.9161 207.9161 Loop time of 17.0506 on 1 procs for 1000 steps with 4000 atoms Performance: 5.067 ns/day, 4.736 hours/ns, 58.649 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 96.66 Neigh | 0.2796 | 0.2796 | 0.2796 | 0.0 | 1.64 Comm | 0.055868 | 0.055868 | 0.055868 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19309 | 0.19309 | 0.19309 | 0.0 | 1.13 Other | | 0.04066 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609356 ave 609356 max 609356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609356 Ave neighs/atom = 152.339 Neighbor list builds = 11 Dangerous builds = 0 78678.0261214829 LAMMPS calculation completed