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 = 5.585 5.585 5.585 Created orthogonal box = (0 0 0) to (55.85 55.85 55.85) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000222921 secs Initial system volume: 174208.612265895 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 = 9.2605 ghost atom cutoff = 9.2605 binsize = 4.63025, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2605 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1609.4199 -1609.4199 -1679.9995 -1679.9995 273.15 273.15 174208.61 174208.61 432.74071 432.74071 1000 -1522.3201 -1522.3201 -1593.0481 -1593.0481 273.72457 273.72457 181270.55 181270.55 171.09498 171.09498 Loop time of 4.61518 on 1 procs for 1000 steps with 2000 atoms Performance: 18.721 ns/day, 1.282 hours/ns, 216.676 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3246 | 4.3246 | 4.3246 | 0.0 | 93.70 Neigh | 0.026307 | 0.026307 | 0.026307 | 0.0 | 0.57 Comm | 0.076462 | 0.076462 | 0.076462 | 0.0 | 1.66 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1584 | 0.1584 | 0.1584 | 0.0 | 3.43 Other | | 0.02933 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2895 ave 2895 max 2895 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: 73422 ave 73422 max 73422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73422 Ave neighs/atom = 36.711 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1522.3201 -1522.3201 -1593.0481 -1593.0481 273.72457 273.72457 181270.55 181270.55 171.09498 171.09498 2000 -1540.011 -1540.011 -1608.2343 -1608.2343 264.03113 264.03113 181750.61 181750.61 -70.195272 -70.195272 Loop time of 4.58535 on 1 procs for 1000 steps with 2000 atoms Performance: 18.843 ns/day, 1.274 hours/ns, 218.086 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3025 | 4.3025 | 4.3025 | 0.0 | 93.83 Neigh | 0.024612 | 0.024612 | 0.024612 | 0.0 | 0.54 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1802 | 0.1802 | 0.1802 | 0.0 | 3.93 Other | | 0.05952 | | | 1.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2897 ave 2897 max 2897 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: 72156 ave 72156 max 72156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72156 Ave neighs/atom = 36.078 Neighbor list builds = 8 Dangerous bilds = 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1499.2349 -1499.2349 -1583.6686 -1583.6686 326.76705 326.76705 182641.05 182641.05 70.053737 70.053737 3000 -1499.013 -1499.013 -1584.0773 -1584.0773 329.20771 329.20771 184314.11 184314.11 -122.21119 -122.21119 Loop time of 4.65833 on 1 procs for 1000 steps with 2000 atoms Performance: 18.547 ns/day, 1.294 hours/ns, 214.669 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2782 | 4.2782 | 4.2782 | 0.0 | 91.84 Neigh | 0.042653 | 0.042653 | 0.042653 | 0.0 | 0.92 Comm | 0.078779 | 0.078779 | 0.078779 | 0.0 | 1.69 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2407 | 0.2407 | 0.2407 | 0.0 | 5.17 Other | | 0.01798 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825 ave 2825 max 2825 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: 71638 ave 71638 max 71638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71638 Ave neighs/atom = 35.819 Neighbor list builds = 7 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1499.013 -1499.013 -1584.0773 -1584.0773 329.20771 329.20771 184314.11 184314.11 -122.21119 -122.21119 4000 -1495.9791 -1495.9791 -1582.392 -1582.392 334.42702 334.42702 183961.34 183961.34 -86.502731 -86.502731 Loop time of 4.13908 on 1 procs for 1000 steps with 2000 atoms Performance: 20.874 ns/day, 1.150 hours/ns, 241.600 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8472 | 3.8472 | 3.8472 | 0.0 | 92.95 Neigh | 0.065524 | 0.065524 | 0.065524 | 0.0 | 1.58 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 0.93 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15864 | 0.15864 | 0.15864 | 0.0 | 3.83 Other | | 0.0293 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2862 ave 2862 max 2862 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: 71774 ave 71774 max 71774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71774 Ave neighs/atom = 35.887 Neighbor list builds = 8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1495.9791 -1495.9791 -1582.392 -1582.392 334.42702 334.42702 183961.34 183961.34 -86.502731 -86.502731 5000 -1497.924 -1497.924 -1582.7295 -1582.7295 328.20617 328.20617 183967.12 183967.12 -71.336381 -71.336381 Loop time of 3.99306 on 1 procs for 1000 steps with 2000 atoms Performance: 21.638 ns/day, 1.109 hours/ns, 250.435 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2781 | 3.2781 | 3.2781 | 0.0 | 94.51 Neigh | 0.041717 | 0.041717 | 0.041717 | 0.0 | 1.20 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10058 | 0.10058 | 0.10058 | 0.0 | 2.90 Other | | 0.02943 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2914 ave 2914 max 2914 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: 72294 ave 72294 max 72294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72294 Ave neighs/atom = 36.147 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 277.390986736879, Press = 40.115118912695 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1533.1318 -1533.1318 -1603.9782 -1603.9782 274.18297 274.18297 181794.16 181794.16 -16.398037 -16.398037 6000 -1535.8528 -1535.8528 -1606.5187 -1606.5187 273.48411 273.48411 182405.52 182405.52 -116.04252 -116.04252 Loop time of 4.27421 on 1 procs for 1000 steps with 2000 atoms Performance: 20.214 ns/day, 1.187 hours/ns, 233.961 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 | 3.892 | 3.892 | 3.892 | 0.0 | 91.06 Neigh | 0.041627 | 0.041627 | 0.041627 | 0.0 | 0.97 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.90 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.24289 | 0.24289 | 0.24289 | 0.0 | 5.68 Other | | 0.05938 | | | 1.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2892 ave 2892 max 2892 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: 71774 ave 71774 max 71774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71774 Ave neighs/atom = 35.887 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.92084414514, Press = -3.71726987130828 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1535.8528 -1535.8528 -1606.5187 -1606.5187 273.48411 273.48411 182405.52 182405.52 -116.04252 -116.04252 7000 -1534.5942 -1534.5942 -1604.5043 -1604.5043 270.55926 270.55926 181500.34 181500.34 40.266893 40.266893 Loop time of 4.29525 on 1 procs for 1000 steps with 2000 atoms Performance: 20.115 ns/day, 1.193 hours/ns, 232.815 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 | 3.993 | 3.993 | 3.993 | 0.0 | 92.96 Neigh | 0.071583 | 0.071583 | 0.071583 | 0.0 | 1.67 Comm | 0.038409 | 0.038409 | 0.038409 | 0.0 | 0.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 3.79 Other | | 0.0295 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 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: 72 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 35.727 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.668232605117, Press = -2.23392159527225 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1497.6358 -1497.6358 -1585.2445 -1585.2445 339.05461 339.05461 183615.46 183615.46 -33.467535 -33.467535 8000 -1495.6005 -1495.6005 -1581.52 -1581.52 332.51736 332.51736 184331.36 184331.36 -85.426657 -85.426657 Loop time of 4.70831 on 1 procs for 1000 steps with 2000 atoms Performance: 18.351 ns/day, 1.308 hours/ns, 212.390 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3704 | 4.3704 | 4.3704 | 0.0 | 92.82 Neigh | 0.046044 | 0.046044 | 0.046044 | 0.0 | 0.98 Comm | 0.058663 | 0.058663 | 0.058663 | 0.0 | 1.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18367 | 0.18367 | 0.18367 | 0.0 | 3.90 Other | | 0.04948 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846 ave 2846 max 2846 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: 71228 ave 71228 max 71228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71228 Ave neighs/atom = 35.614 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.284818282237, Press = -1.2912349410727 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1495.6005 -1495.6005 -1581.52 -1581.52 332.51736 332.51736 184331.36 184331.36 -85.426657 -85.426657 9000 -1499.0066 -1499.0066 -1584.0374 -1584.0374 329.0781 329.0781 183440.91 183440.91 -16.852792 -16.852792 Loop time of 4.58412 on 1 procs for 1000 steps with 2000 atoms Performance: 18.848 ns/day, 1.273 hours/ns, 218.144 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 | 4.2827 | 4.2827 | 4.2827 | 0.0 | 93.42 Neigh | 0.085419 | 0.085419 | 0.085419 | 0.0 | 1.86 Comm | 0.018522 | 0.018522 | 0.018522 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16742 | 0.16742 | 0.16742 | 0.0 | 3.65 Other | | 0.03003 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2873 ave 2873 max 2873 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: 71406 ave 71406 max 71406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71406 Ave neighs/atom = 35.703 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.490470608495, Press = -5.00125854563239 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1499.0066 -1499.0066 -1584.0374 -1584.0374 329.0781 329.0781 183440.91 183440.91 -16.852792 -16.852792 10000 -1493.9809 -1493.9809 -1583.1915 -1583.1915 345.25423 345.25423 183497.29 183497.29 26.678182 26.678182 Loop time of 4.45799 on 1 procs for 1000 steps with 2000 atoms Performance: 19.381 ns/day, 1.238 hours/ns, 224.317 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2219 | 4.2219 | 4.2219 | 0.0 | 94.70 Neigh | 0.044942 | 0.044942 | 0.044942 | 0.0 | 1.01 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 0.42 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 3.66 Other | | 0.009317 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2854 ave 2854 max 2854 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: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 35.515 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.634972940964, Press = -3.36001244491105 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1493.9809 -1493.9809 -1583.1915 -1583.1915 345.25423 345.25423 183497.29 183497.29 26.678182 26.678182 11000 -1497.5934 -1497.5934 -1583.6171 -1583.6171 332.92062 332.92062 183128.19 183128.19 66.151789 66.151789 Loop time of 3.54756 on 1 procs for 1000 steps with 2000 atoms Performance: 24.355 ns/day, 0.985 hours/ns, 281.884 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2707 | 3.2707 | 3.2707 | 0.0 | 92.20 Neigh | 0.086142 | 0.086142 | 0.086142 | 0.0 | 2.43 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12315 | 0.12315 | 0.12315 | 0.0 | 3.47 Other | | 0.04925 | | | 1.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2874 ave 2874 max 2874 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: 71710 ave 71710 max 71710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71710 Ave neighs/atom = 35.855 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.483072461442, Press = -1.97455498361129 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1497.5934 -1497.5934 -1583.6171 -1583.6171 332.92062 332.92062 183128.19 183128.19 66.151789 66.151789 12000 -1498.7497 -1498.7497 -1584.7674 -1584.7674 332.89727 332.89727 182848.52 182848.52 98.04804 98.04804 Loop time of 3.83427 on 1 procs for 1000 steps with 2000 atoms Performance: 22.534 ns/day, 1.065 hours/ns, 260.806 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5622 | 3.5622 | 3.5622 | 0.0 | 92.91 Neigh | 0.022332 | 0.022332 | 0.022332 | 0.0 | 0.58 Comm | 0.038327 | 0.038327 | 0.038327 | 0.0 | 1.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 5.27 Other | | 0.009223 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863 ave 2863 max 2863 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: 71296 ave 71296 max 71296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71296 Ave neighs/atom = 35.648 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.388839142037, Press = -1.37206222180384 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1498.7497 -1498.7497 -1584.7674 -1584.7674 332.89727 332.89727 182848.52 182848.52 98.04804 98.04804 13000 -1495.1834 -1495.1834 -1581.77 -1581.77 335.09887 335.09887 183294.65 183294.65 33.57714 33.57714 Loop time of 3.77736 on 1 procs for 1000 steps with 2000 atoms Performance: 22.873 ns/day, 1.049 hours/ns, 264.735 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4859 | 3.4859 | 3.4859 | 0.0 | 92.28 Neigh | 0.040564 | 0.040564 | 0.040564 | 0.0 | 1.07 Comm | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18307 | 0.18307 | 0.18307 | 0.0 | 4.85 Other | | 0.04937 | | | 1.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2881 ave 2881 max 2881 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: 71732 ave 71732 max 71732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71732 Ave neighs/atom = 35.866 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.537142673929, Press = -0.470771760146743 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1495.1834 -1495.1834 -1581.77 -1581.77 335.09887 335.09887 183294.65 183294.65 33.57714 33.57714 14000 -1500.0878 -1500.0878 -1584.5267 -1584.5267 326.78741 326.78741 182704.12 182704.12 55.12363 55.12363 Loop time of 3.80858 on 1 procs for 1000 steps with 2000 atoms Performance: 22.686 ns/day, 1.058 hours/ns, 262.565 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 | 3.5739 | 3.5739 | 3.5739 | 0.0 | 93.84 Neigh | 0.041517 | 0.041517 | 0.041517 | 0.0 | 1.09 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 4.33 Other | | 0.009438 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2892 ave 2892 max 2892 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: 71834 ave 71834 max 71834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71834 Ave neighs/atom = 35.917 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.525579240777, Press = -0.404765506626117 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1500.0878 -1500.0878 -1584.5267 -1584.5267 326.78741 326.78741 182704.12 182704.12 55.12363 55.12363 15000 -1499.1811 -1499.1811 -1585.6899 -1585.6899 334.79797 334.79797 181637.06 181637.06 236.52783 236.52783 Loop time of 3.75185 on 1 procs for 1000 steps with 2000 atoms Performance: 23.029 ns/day, 1.042 hours/ns, 266.535 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4582 | 3.4582 | 3.4582 | 0.0 | 92.17 Neigh | 0.08379 | 0.08379 | 0.08379 | 0.0 | 2.23 Comm | 0.038226 | 0.038226 | 0.038226 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 4.33 Other | | 0.009119 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2877 ave 2877 max 2877 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: 72094 ave 72094 max 72094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72094 Ave neighs/atom = 36.047 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.49563396681, Press = -1.37419723910555 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1499.1811 -1499.1811 -1585.6899 -1585.6899 334.79797 334.79797 181637.06 181637.06 236.52783 236.52783 16000 -1493.0178 -1493.0178 -1582.486 -1582.486 346.25113 346.25113 182736.59 182736.59 117.01956 117.01956 Loop time of 3.80174 on 1 procs for 1000 steps with 2000 atoms Performance: 22.726 ns/day, 1.056 hours/ns, 263.038 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 | 3.5865 | 3.5865 | 3.5865 | 0.0 | 94.34 Neigh | 0.044774 | 0.044774 | 0.044774 | 0.0 | 1.18 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14273 | 0.14273 | 0.14273 | 0.0 | 3.75 Other | | 0.009208 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2845 ave 2845 max 2845 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: 71540 ave 71540 max 71540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71540 Ave neighs/atom = 35.77 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.527313661115, Press = -0.630009065496529 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1493.0178 -1493.0178 -1582.486 -1582.486 346.25113 346.25113 182736.59 182736.59 117.01956 117.01956 17000 -1496.8441 -1496.8441 -1580.1544 -1580.1544 322.41957 322.41957 182730.54 182730.54 96.456707 96.456707 Loop time of 3.80835 on 1 procs for 1000 steps with 2000 atoms Performance: 22.687 ns/day, 1.058 hours/ns, 262.581 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4534 | 3.4534 | 3.4534 | 0.0 | 90.68 Neigh | 0.084093 | 0.084093 | 0.084093 | 0.0 | 2.21 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2431 | 0.2431 | 0.2431 | 0.0 | 6.38 Other | | 0.009239 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838 ave 2838 max 2838 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: 72034 ave 72034 max 72034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72034 Ave neighs/atom = 36.017 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.497204990582, Press = -0.00619337565678717 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1496.8441 -1496.8441 -1580.1544 -1580.1544 322.41957 322.41957 182730.54 182730.54 96.456707 96.456707 18000 -1501.6413 -1501.6413 -1585.8038 -1585.8038 325.71756 325.71756 182932.11 182932.11 57.503621 57.503621 Loop time of 3.75229 on 1 procs for 1000 steps with 2000 atoms Performance: 23.026 ns/day, 1.042 hours/ns, 266.504 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4764 | 3.4764 | 3.4764 | 0.0 | 92.65 Neigh | 0.024242 | 0.024242 | 0.024242 | 0.0 | 0.65 Comm | 0.058189 | 0.058189 | 0.058189 | 0.0 | 1.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18432 | 0.18432 | 0.18432 | 0.0 | 4.91 Other | | 0.009114 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863 ave 2863 max 2863 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: 72336 ave 72336 max 72336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72336 Ave neighs/atom = 36.168 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.550639893288, Press = -0.0232460147343681 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1501.6413 -1501.6413 -1585.8038 -1585.8038 325.71756 325.71756 182932.11 182932.11 57.503621 57.503621 19000 -1501.92 -1501.92 -1585.5603 -1585.5603 323.69646 323.69646 182397.49 182397.49 116.32421 116.32421 Loop time of 3.82744 on 1 procs for 1000 steps with 2000 atoms Performance: 22.574 ns/day, 1.063 hours/ns, 261.271 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5727 | 3.5727 | 3.5727 | 0.0 | 93.35 Neigh | 0.061993 | 0.061993 | 0.061993 | 0.0 | 1.62 Comm | 0.038312 | 0.038312 | 0.038312 | 0.0 | 1.00 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 3.79 Other | | 0.009352 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 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: 72020 ave 72020 max 72020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72020 Ave neighs/atom = 36.01 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.465653263602, Press = 0.123274849559707 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1501.92 -1501.92 -1585.5603 -1585.5603 323.69646 323.69646 182397.49 182397.49 116.32421 116.32421 20000 -1495.1947 -1495.1947 -1581.6135 -1581.6135 334.44976 334.44976 182839.09 182839.09 126.39681 126.39681 Loop time of 3.51821 on 1 procs for 1000 steps with 2000 atoms Performance: 24.558 ns/day, 0.977 hours/ns, 284.235 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3029 | 3.3029 | 3.3029 | 0.0 | 93.88 Neigh | 0.023653 | 0.023653 | 0.023653 | 0.0 | 0.67 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 1.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14444 | 0.14444 | 0.14444 | 0.0 | 4.11 Other | | 0.009248 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2873 ave 2873 max 2873 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: 72234 ave 72234 max 72234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72234 Ave neighs/atom = 36.117 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.355139846029, Press = 0.832289919594889 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1495.1947 -1495.1947 -1581.6135 -1581.6135 334.44976 334.44976 182839.09 182839.09 126.39681 126.39681 21000 -1500.4291 -1500.4291 -1581.7011 -1581.7011 314.53119 314.53119 183255.85 183255.85 2.7367113 2.7367113 Loop time of 3.81442 on 1 procs for 1000 steps with 2000 atoms Performance: 22.651 ns/day, 1.060 hours/ns, 262.163 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5241 | 3.5241 | 3.5241 | 0.0 | 92.39 Neigh | 0.077734 | 0.077734 | 0.077734 | 0.0 | 2.04 Comm | 0.038628 | 0.038628 | 0.038628 | 0.0 | 1.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14462 | 0.14462 | 0.14462 | 0.0 | 3.79 Other | | 0.02937 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2858 ave 2858 max 2858 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: 71936 ave 71936 max 71936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71936 Ave neighs/atom = 35.968 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.246712427065, Press = 0.478686349251708 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1500.4291 -1500.4291 -1581.7011 -1581.7011 314.53119 314.53119 183255.85 183255.85 2.7367113 2.7367113 22000 -1499.2575 -1499.2575 -1585.8936 -1585.8936 335.29058 335.29058 183178.26 183178.26 23.950515 23.950515 Loop time of 3.82723 on 1 procs for 1000 steps with 2000 atoms Performance: 22.575 ns/day, 1.063 hours/ns, 261.286 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4743 | 3.4743 | 3.4743 | 0.0 | 90.78 Neigh | 0.097234 | 0.097234 | 0.097234 | 0.0 | 2.54 Comm | 0.038309 | 0.038309 | 0.038309 | 0.0 | 1.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18791 | 0.18791 | 0.18791 | 0.0 | 4.91 Other | | 0.02945 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2869 ave 2869 max 2869 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: 71992 ave 71992 max 71992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71992 Ave neighs/atom = 35.996 Neighbor list builds = 7 Dangerous builds = 0 183482.453958814 LAMMPS calculation completed