LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.33401 5.33401 5.33401 Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00063014 secs Initial system volume: 151761.509005975 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 = 19.0102 ghost atom cutoff = 19.0102 binsize = 9.5051, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 19.0102 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) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1599.8224 -1599.8224 -1670.4019 -1670.4019 273.15 273.15 151761.51 151761.51 496.74763 496.74763 1000 -1512.303 -1512.303 -1586.5909 -1586.5909 287.50197 287.50197 160200.97 160200.97 77.828727 77.828727 Loop time of 33.5686 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.790 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.82 | 32.82 | 32.82 | 0.0 | 97.77 Neigh | 0.36981 | 0.36981 | 0.36981 | 0.0 | 1.10 Comm | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.47 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.17818 | 0.17818 | 0.17818 | 0.0 | 0.53 Other | | 0.04327 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 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: 700218 ave 700218 max 700218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700218 Ave neighs/atom = 350.109 Neighbor list builds = 10 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) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1512.303 -1512.303 -1586.5909 -1586.5909 287.50197 287.50197 160200.97 160200.97 77.828727 77.828727 2000 -1523.2864 -1523.2864 -1591.9761 -1591.9761 265.83631 265.83631 159565.87 159565.87 82.482411 82.482411 Loop time of 43.2436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.998 ns/day, 12.012 hours/ns, 23.125 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.42 | 42.42 | 42.42 | 0.0 | 98.09 Neigh | 0.50236 | 0.50236 | 0.50236 | 0.0 | 1.16 Comm | 0.099963 | 0.099963 | 0.099963 | 0.0 | 0.23 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 0.43 Other | | 0.03505 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7843 ave 7843 max 7843 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: 703108 ave 703108 max 703108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703108 Ave neighs/atom = 351.554 Neighbor list builds = 10 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) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1523.2864 -1523.2864 -1591.9761 -1591.9761 265.83631 265.83631 159565.87 159565.87 82.482411 82.482411 3000 -1523.9968 -1523.9968 -1594.6426 -1594.6426 273.4064 273.4064 159182.89 159182.89 122.35843 122.35843 Loop time of 33.2383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.599 ns/day, 9.233 hours/ns, 30.086 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.517 | 32.517 | 32.517 | 0.0 | 97.83 Neigh | 0.40658 | 0.40658 | 0.40658 | 0.0 | 1.22 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 0.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.47 Other | | 0.03686 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7871 ave 7871 max 7871 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: 702550 ave 702550 max 702550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702550 Ave neighs/atom = 351.275 Neighbor list builds = 10 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) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1523.9968 -1523.9968 -1594.6426 -1594.6426 273.4064 273.4064 159182.89 159182.89 122.35843 122.35843 4000 -1522.6137 -1522.6137 -1594.6436 -1594.6436 278.7631 278.7631 159554.97 159554.97 64.165282 64.165282 Loop time of 35.4608 on 1 procs for 1000 steps with 2000 atoms Performance: 2.436 ns/day, 9.850 hours/ns, 28.200 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.813 | 34.813 | 34.813 | 0.0 | 98.17 Neigh | 0.40507 | 0.40507 | 0.40507 | 0.0 | 1.14 Comm | 0.081901 | 0.081901 | 0.081901 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.41 Other | | 0.01687 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7883 ave 7883 max 7883 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: 699770 ave 699770 max 699770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699770 Ave neighs/atom = 349.885 Neighbor list builds = 10 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) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1522.6137 -1522.6137 -1594.6436 -1594.6436 278.7631 278.7631 159554.97 159554.97 64.165282 64.165282 5000 -1520.7836 -1520.7836 -1592.3627 -1592.3627 277.0183 277.0183 159892.01 159892.01 36.294278 36.294278 Loop time of 31.8324 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.415 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.216 | 31.216 | 31.216 | 0.0 | 98.06 Neigh | 0.36728 | 0.36728 | 0.36728 | 0.0 | 1.15 Comm | 0.068067 | 0.068067 | 0.068067 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.47 Other | | 0.03 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7851 ave 7851 max 7851 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: 700990 ave 700990 max 700990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700990 Ave neighs/atom = 350.495 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 283.389367870877, Press = 64.7136295309918 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1520.7836 -1520.7836 -1592.3627 -1592.3627 277.0183 277.0183 159892.01 159892.01 36.294278 36.294278 6000 -1521.5947 -1521.5947 -1593.6459 -1593.6459 278.84556 278.84556 160020.52 160020.52 12.790266 12.790266 Loop time of 32.5363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.655 ns/day, 9.038 hours/ns, 30.735 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.853 | 31.853 | 31.853 | 0.0 | 97.90 Neigh | 0.41363 | 0.41363 | 0.41363 | 0.0 | 1.27 Comm | 0.094205 | 0.094205 | 0.094205 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15867 | 0.15867 | 0.15867 | 0.0 | 0.49 Other | | 0.01665 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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: 700828 ave 700828 max 700828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700828 Ave neighs/atom = 350.414 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.283639562974, Press = 7.4365739219091 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1521.5947 -1521.5947 -1593.6459 -1593.6459 278.84556 278.84556 160020.52 160020.52 12.790266 12.790266 7000 -1526.135 -1526.135 -1597.1652 -1597.1652 274.89439 274.89439 159775.66 159775.66 7.1073978 7.1073978 Loop time of 33.4708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.581 ns/day, 9.297 hours/ns, 29.877 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.835 | 32.835 | 32.835 | 0.0 | 98.10 Neigh | 0.35435 | 0.35435 | 0.35435 | 0.0 | 1.06 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.44 Other | | 0.01679 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860 ave 7860 max 7860 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: 701408 ave 701408 max 701408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701408 Ave neighs/atom = 350.704 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.10970130475, Press = 4.98505085072478 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1526.135 -1526.135 -1597.1652 -1597.1652 274.89439 274.89439 159775.66 159775.66 7.1073978 7.1073978 8000 -1524.1152 -1524.1152 -1595.2461 -1595.2461 275.28406 275.28406 160001.82 160001.82 -11.490674 -11.490674 Loop time of 34.636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.495 ns/day, 9.621 hours/ns, 28.872 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.902 | 33.902 | 33.902 | 0.0 | 97.88 Neigh | 0.44856 | 0.44856 | 0.44856 | 0.0 | 1.30 Comm | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.43 Other | | 0.01679 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7884 ave 7884 max 7884 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: 700428 ave 700428 max 700428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700428 Ave neighs/atom = 350.214 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.081978816379, Press = 3.62251925508434 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1524.1152 -1524.1152 -1595.2461 -1595.2461 275.28406 275.28406 160001.82 160001.82 -11.490674 -11.490674 9000 -1524.6786 -1524.6786 -1593.4885 -1593.4885 266.30138 266.30138 159822.16 159822.16 15.683345 15.683345 Loop time of 32.6022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.673 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.957 | 31.957 | 31.957 | 0.0 | 98.02 Neigh | 0.40705 | 0.40705 | 0.40705 | 0.0 | 1.25 Comm | 0.074833 | 0.074833 | 0.074833 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14453 | 0.14453 | 0.14453 | 0.0 | 0.44 Other | | 0.01846 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7958 ave 7958 max 7958 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: 701642 ave 701642 max 701642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701642 Ave neighs/atom = 350.821 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 272.889963547342, Press = 3.49989842037966 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1524.6786 -1524.6786 -1593.4885 -1593.4885 266.30138 266.30138 159822.16 159822.16 15.683345 15.683345 10000 -1519.9022 -1519.9022 -1592.4158 -1592.4158 280.63521 280.63521 160106.73 160106.73 14.102329 14.102329 Loop time of 32.6585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.072 hours/ns, 30.620 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.072 | 32.072 | 32.072 | 0.0 | 98.20 Neigh | 0.33136 | 0.33136 | 0.33136 | 0.0 | 1.01 Comm | 0.076845 | 0.076845 | 0.076845 | 0.0 | 0.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.14164 | 0.14164 | 0.14164 | 0.0 | 0.43 Other | | 0.03686 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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: 701048 ave 701048 max 701048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701048 Ave neighs/atom = 350.524 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 272.948080105405, Press = 1.26343843276942 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1519.9022 -1519.9022 -1592.4158 -1592.4158 280.63521 280.63521 160106.73 160106.73 14.102329 14.102329 11000 -1524.7513 -1524.7513 -1595.7603 -1595.7603 274.8124 274.8124 159706.26 159706.26 20.281024 20.281024 Loop time of 32.6757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.644 ns/day, 9.077 hours/ns, 30.604 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.003 | 32.003 | 32.003 | 0.0 | 97.94 Neigh | 0.37135 | 0.37135 | 0.37135 | 0.0 | 1.14 Comm | 0.082461 | 0.082461 | 0.082461 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20165 | 0.20165 | 0.20165 | 0.0 | 0.62 Other | | 0.01711 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 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: 700790 ave 700790 max 700790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700790 Ave neighs/atom = 350.395 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.276121344841, Press = 1.37942565780774 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1524.7513 -1524.7513 -1595.7603 -1595.7603 274.8124 274.8124 159706.26 159706.26 20.281024 20.281024 12000 -1521.8676 -1521.8676 -1593.5405 -1593.5405 277.38184 277.38184 160139.01 160139.01 -7.0465502 -7.0465502 Loop time of 36.1466 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.041 hours/ns, 27.665 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.374 | 35.374 | 35.374 | 0.0 | 97.86 Neigh | 0.41557 | 0.41557 | 0.41557 | 0.0 | 1.15 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20765 | 0.20765 | 0.20765 | 0.0 | 0.57 Other | | 0.02841 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7855 ave 7855 max 7855 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: 698074 ave 698074 max 698074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698074 Ave neighs/atom = 349.037 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.421518111649, Press = 0.0560543579498882 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1521.8676 -1521.8676 -1593.5405 -1593.5405 277.38184 277.38184 160139.01 160139.01 -7.0465502 -7.0465502 13000 -1522.6037 -1522.6037 -1594.7154 -1594.7154 279.0796 279.0796 160060.01 160060.01 -5.9738456 -5.9738456 Loop time of 33.9854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.424 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.334 | 33.334 | 33.334 | 0.0 | 98.08 Neigh | 0.3392 | 0.3392 | 0.3392 | 0.0 | 1.00 Comm | 0.093403 | 0.093403 | 0.093403 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 0.55 Other | | 0.03109 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802 ave 7802 max 7802 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: 698240 ave 698240 max 698240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698240 Ave neighs/atom = 349.12 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.33398022395, Press = 0.50880527594667 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1522.6037 -1522.6037 -1594.7154 -1594.7154 279.0796 279.0796 160060.01 160060.01 -5.9738456 -5.9738456 14000 -1522.5257 -1522.5257 -1593.8597 -1593.8597 276.07006 276.07006 159984.52 159984.52 8.8964196 8.8964196 Loop time of 31.6979 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.548 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.018 | 31.018 | 31.018 | 0.0 | 97.86 Neigh | 0.40481 | 0.40481 | 0.40481 | 0.0 | 1.28 Comm | 0.068515 | 0.068515 | 0.068515 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17611 | 0.17611 | 0.17611 | 0.0 | 0.56 Other | | 0.03003 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860 ave 7860 max 7860 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: 699828 ave 699828 max 699828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699828 Ave neighs/atom = 349.914 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.187266589444, Press = 0.76700111874805 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1522.5257 -1522.5257 -1593.8597 -1593.8597 276.07006 276.07006 159984.52 159984.52 8.8964196 8.8964196 15000 -1525.8829 -1525.8829 -1594.956 -1594.956 267.31993 267.31993 159357.2 159357.2 76.573853 76.573853 Loop time of 31.8488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.847 hours/ns, 31.398 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.185 | 31.185 | 31.185 | 0.0 | 97.91 Neigh | 0.37418 | 0.37418 | 0.37418 | 0.0 | 1.17 Comm | 0.095627 | 0.095627 | 0.095627 | 0.0 | 0.30 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.17715 | 0.17715 | 0.17715 | 0.0 | 0.56 Other | | 0.01714 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7959 ave 7959 max 7959 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: 700970 ave 700970 max 700970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700970 Ave neighs/atom = 350.485 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.281275239621, Press = 0.787186318386569 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1525.8829 -1525.8829 -1594.956 -1594.956 267.31993 267.31993 159357.2 159357.2 76.573853 76.573853 16000 -1524.4485 -1524.4485 -1595.5396 -1595.5396 275.13006 275.13006 159023.16 159023.16 132.73055 132.73055 Loop time of 32.1374 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.927 hours/ns, 31.116 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.483 | 31.483 | 31.483 | 0.0 | 97.96 Neigh | 0.38771 | 0.38771 | 0.38771 | 0.0 | 1.21 Comm | 0.074403 | 0.074403 | 0.074403 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17409 | 0.17409 | 0.17409 | 0.0 | 0.54 Other | | 0.01847 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 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: 701578 ave 701578 max 701578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701578 Ave neighs/atom = 350.789 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.225418217413, Press = 0.500101563431218 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1524.4485 -1524.4485 -1595.5396 -1595.5396 275.13006 275.13006 159023.16 159023.16 132.73055 132.73055 17000 -1525.0966 -1525.0966 -1593.3799 -1593.3799 264.26326 264.26326 159374.21 159374.21 78.443786 78.443786 Loop time of 35.0349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.732 hours/ns, 28.543 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.307 |32.097 | 32.097 | 32.097 | 0.0 | 97.20 Neigh | 0.62531 | 0.62531 | 0.62531 | 0.0 | 1.89 Comm | 0.088578 | 0.088578 | 0.088578 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17287 | 0.17287 | 0.17287 | 0.0 | 0.52 Other | | 0.03939 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 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: 695144 ave 695144 max 695144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695144 Ave neighs/atom = 347.572 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.394744759906, Press = -0.864065717606705 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1497.7024 -1497.7024 -1579.9654 -1579.9654 318.36635 318.36635 161576.2 161576.2 -0.74504972 -0.74504972 18000 -1502.0959 -1502.0959 -1582.4834 -1582.4834 311.10785 311.10785 160839.32 160839.32 58.266732 58.266732 Loop time of 28.1796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.828 hours/ns, 35.487 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.539 | 27.539 | 27.539 | 0.0 | 97.73 Neigh | 0.39932 | 0.39932 | 0.39932 | 0.0 | 1.42 Comm | 0.072261 | 0.072261 | 0.072261 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15117 | 0.15117 | 0.15117 | 0.0 | 0.54 Other | | 0.01826 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7784 ave 7784 max 7784 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: 696704 ave 696704 max 696704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696704 Ave neighs/atom = 348.352 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.426966869486, Press = -1.05141791547823 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1502.0959 -1502.0959 -1582.4834 -1582.4834 311.10785 311.10785 160839.32 160839.32 58.266732 58.266732 19000 -1498.5045 -1498.5045 -1580.739 -1580.739 318.2557 318.2557 161564.93 161564.93 -12.340808 -12.340808 Loop time of 29.0748 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.076 hours/ns, 34.394 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.445 | 28.445 | 28.445 | 0.0 | 97.83 Neigh | 0.40305 | 0.40305 | 0.40305 | 0.0 | 1.39 Comm | 0.073831 | 0.073831 | 0.073831 | 0.0 | 0.25 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.46 Other | | 0.01857 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 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: 694068 ave 694068 max 694068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694068 Ave neighs/atom = 347.034 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.487916872436, Press = -1.30396256437274 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1498.5045 -1498.5045 -1580.739 -1580.739 318.2557 318.2557 161564.93 161564.93 -12.340808 -12.340808 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 Loop time of 28.2502 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.847 hours/ns, 35.398 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.674 | 27.674 | 27.674 | 0.0 | 97.96 Neigh | 0.34076 | 0.34076 | 0.34076 | 0.0 | 1.21 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13998 | 0.13998 | 0.13998 | 0.0 | 0.50 Other | | 0.02094 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 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: 695068 ave 695068 max 695068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695068 Ave neighs/atom = 347.534 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.342746779709, Press = -0.682023172713602 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 Loop time of 33.6689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.566 ns/day, 9.352 hours/ns, 29.701 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.939 | 32.939 | 32.939 | 0.0 | 97.83 Neigh | 0.4573 | 0.4573 | 0.4573 | 0.0 | 1.36 Comm | 0.095314 | 0.095314 | 0.095314 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.47 Other | | 0.01836 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 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: 695814 ave 695814 max 695814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695814 Ave neighs/atom = 347.907 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.415793115218, Press = -0.600193583004106 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 Loop time of 26.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.245 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.303 | 26.303 | 26.303 | 0.0 | 97.97 Neigh | 0.32098 | 0.32098 | 0.32098 | 0.0 | 1.20 Comm | 0.072742 | 0.072742 | 0.072742 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.50 Other | | 0.01824 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814 ave 7814 max 7814 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: 694438 ave 694438 max 694438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694438 Ave neighs/atom = 347.219 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.474222471009, Press = -0.823544684319316 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 Loop time of 26.7547 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.377 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 | 26.215 | 26.215 | 26.215 | 0.0 | 97.98 Neigh | 0.31464 | 0.31464 | 0.31464 | 0.0 | 1.18 Comm | 0.073041 | 0.073041 | 0.073041 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.50 Other | | 0.0187 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7769 ave 7769 max 7769 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: 696710 ave 696710 max 696710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696710 Ave neighs/atom = 348.355 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.321020731842, Press = -0.325644030479348 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 Loop time of 26.5947 on 1 procs for 1000 steps with 2000 atoms Performance: 3.249 ns/day, 7.387 hours/ns, 37.602 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 | 26.014 | 26.014 | 26.014 | 0.0 | 97.82 Neigh | 0.35399 | 0.35399 | 0.35399 | 0.0 | 1.33 Comm | 0.071496 | 0.071496 | 0.071496 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13676 | 0.13676 | 0.13676 | 0.0 | 0.51 Other | | 0.01817 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667 ave 7667 max 7667 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: 693930 ave 693930 max 693930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693930 Ave neighs/atom = 346.965 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.344373515791, Press = -1.08595199914437 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 Loop time of 26.6503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.242 ns/day, 7.403 hours/ns, 37.523 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 | 26.098 | 26.098 | 26.098 | 0.0 | 97.93 Neigh | 0.32814 | 0.32814 | 0.32814 | 0.0 | 1.23 Comm | 0.072412 | 0.072412 | 0.072412 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.50 Other | | 0.01866 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 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: 692088 ave 692088 max 692088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692088 Ave neighs/atom = 346.044 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.228810830798, Press = -0.969286169554927 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 Loop time of 26.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.416 hours/ns, 37.458 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 | 26.143 | 26.143 | 26.143 | 0.0 | 97.93 Neigh | 0.32946 | 0.32946 | 0.32946 | 0.0 | 1.23 Comm | 0.072843 | 0.072843 | 0.072843 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.50 Other | | 0.01825 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7647 ave 7647 max 7647 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: 693294 ave 693294 max 693294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693294 Ave neighs/atom = 346.647 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.238086939121, Press = -0.662573630735924 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 Loop time of 26.9508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.206 ns/day, 7.486 hours/ns, 37.105 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 | 26.399 | 26.399 | 26.399 | 0.0 | 97.95 Neigh | 0.32644 | 0.32644 | 0.32644 | 0.0 | 1.21 Comm | 0.074116 | 0.074116 | 0.074116 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13277 | 0.13277 | 0.13277 | 0.0 | 0.49 Other | | 0.01853 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743 ave 7743 max 7743 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: 697592 ave 697592 max 697592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697592 Ave neighs/atom = 348.796 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.146228044999, Press = -0.20421022457014 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 Loop time of 26.9685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.080 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 | 26.377 | 26.377 | 26.377 | 0.0 | 97.81 Neigh | 0.36421 | 0.36421 | 0.36421 | 0.0 | 1.35 Comm | 0.074375 | 0.074375 | 0.074375 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.13429 | 0.13429 | 0.13429 | 0.0 | 0.50 Other | | 0.01828 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857 ave 7857 max 7857 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: 696548 ave 696548 max 696548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696548 Ave neighs/atom = 348.274 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.199506324773, Press = -0.700161750801596 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 Loop time of 26.9249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.140 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 | 26.374 | 26.374 | 26.374 | 0.0 | 97.95 Neigh | 0.32581 | 0.32581 | 0.32581 | 0.0 | 1.21 Comm | 0.072435 | 0.072435 | 0.072435 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.50 Other | | 0.01867 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 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: 694384 ave 694384 max 694384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694384 Ave neighs/atom = 347.192 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.103262935283, Press = -0.571313210163462 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 Loop time of 26.7365 on 1 procs for 1000 steps with 2000 atoms Performance: 3.232 ns/day, 7.427 hours/ns, 37.402 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 | 26.184 | 26.184 | 26.184 | 0.0 | 97.93 Neigh | 0.32739 | 0.32739 | 0.32739 | 0.0 | 1.22 Comm | 0.072717 | 0.072717 | 0.072717 | 0.0 | 0.27 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.50 Other | | 0.01826 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 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: 691250 ave 691250 max 691250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691250 Ave neighs/atom = 345.625 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.042432473221, Press = -0.851180113683486 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 Loop time of 26.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.269 ns/day, 7.341 hours/ns, 37.839 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 | 25.885 | 25.885 | 25.885 | 0.0 | 97.95 Neigh | 0.32193 | 0.32193 | 0.32193 | 0.0 | 1.22 Comm | 0.072016 | 0.072016 | 0.072016 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.49 Other | | 0.01805 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7720 ave 7720 max 7720 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: 693822 ave 693822 max 693822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693822 Ave neighs/atom = 346.911 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.019968664559, Press = -0.391521294604852 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 Loop time of 26.8451 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.251 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 97.82 Neigh | 0.36319 | 0.36319 | 0.36319 | 0.0 | 1.35 Comm | 0.071908 | 0.071908 | 0.071908 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.49 Other | | 0.0183 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 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: 696656 ave 696656 max 696656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696656 Ave neighs/atom = 348.328 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.024199568372, Press = 0.203565345105106 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 Loop time of 25.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.215 hours/ns, 38.502 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.399 | 25.399 | 25.399 | 0.0 | 97.79 Neigh | 0.35243 | 0.35243 | 0.35243 | 0.0 | 1.36 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.50 Other | | 0.01845 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7831 ave 7831 max 7831 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: 697304 ave 697304 max 697304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697304 Ave neighs/atom = 348.652 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.061533067261, Press = -0.583746310583462 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 Loop time of 25.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 3.329 ns/day, 7.210 hours/ns, 38.526 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.368 | 25.368 | 25.368 | 0.0 | 97.73 Neigh | 0.34897 | 0.34897 | 0.34897 | 0.0 | 1.34 Comm | 0.089734 | 0.089734 | 0.089734 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.51 Other | | 0.01727 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 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: 695794 ave 695794 max 695794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695794 Ave neighs/atom = 347.897 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.014876828276, Press = -0.587458619942164 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 Loop time of 36.0927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.394 ns/day, 10.026 hours/ns, 27.706 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.415 | 35.415 | 35.415 | 0.0 | 98.12 Neigh | 0.36964 | 0.36964 | 0.36964 | 0.0 | 1.02 Comm | 0.090544 | 0.090544 | 0.090544 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.55 Other | | 0.01803 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 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: 694474 ave 694474 max 694474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694474 Ave neighs/atom = 347.237 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.034955567481, Press = -0.514576763701382 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 Loop time of 34.7779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.754 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.029 | 34.029 | 34.029 | 0.0 | 97.85 Neigh | 0.45286 | 0.45286 | 0.45286 | 0.0 | 1.30 Comm | 0.09617 | 0.09617 | 0.09617 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.52 Other | | 0.01792 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 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: 696050 ave 696050 max 696050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696050 Ave neighs/atom = 348.025 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.028782845016, Press = -0.296712594853516 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 Loop time of 33.1082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.610 ns/day, 9.197 hours/ns, 30.204 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 | 32.402 | 32.402 | 32.402 | 0.0 | 97.87 Neigh | 0.42964 | 0.42964 | 0.42964 | 0.0 | 1.30 Comm | 0.099629 | 0.099629 | 0.099629 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.48 Other | | 0.019 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7812 ave 7812 max 7812 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: 698254 ave 698254 max 698254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698254 Ave neighs/atom = 349.127 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.04398535749, Press = -0.293378740668914 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 Loop time of 38.6958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.843 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.918 | 37.918 | 37.918 | 0.0 | 97.99 Neigh | 0.49785 | 0.49785 | 0.49785 | 0.0 | 1.29 Comm | 0.082627 | 0.082627 | 0.082627 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17858 | 0.17858 | 0.17858 | 0.0 | 0.46 Other | | 0.01889 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7833 ave 7833 max 7833 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: 698506 ave 698506 max 698506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698506 Ave neighs/atom = 349.253 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.037547502452, Press = -0.789886273528665 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 Loop time of 39.9223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.164 ns/day, 11.090 hours/ns, 25.049 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.09 | 39.09 | 39.09 | 0.0 | 97.92 Neigh | 0.52109 | 0.52109 | 0.52109 | 0.0 | 1.31 Comm | 0.087626 | 0.087626 | 0.087626 | 0.0 | 0.22 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.20473 | 0.20473 | 0.20473 | 0.0 | 0.51 Other | | 0.01878 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7699 ave 7699 max 7699 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: 692432 ave 692432 max 692432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692432 Ave neighs/atom = 346.216 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.042634327275, Press = -0.51787191410788 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 Loop time of 41.0906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.414 hours/ns, 24.336 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.18 | 40.18 | 40.18 | 0.0 | 97.78 Neigh | 0.55767 | 0.55767 | 0.55767 | 0.0 | 1.36 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20131 | 0.20131 | 0.20131 | 0.0 | 0.49 Other | | 0.01883 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 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: 694206 ave 694206 max 694206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694206 Ave neighs/atom = 347.103 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.116578470797, Press = -0.421376133230142 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 Loop time of 39.4626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.962 hours/ns, 25.340 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.626 | 38.626 | 38.626 | 0.0 | 97.88 Neigh | 0.48668 | 0.48668 | 0.48668 | 0.0 | 1.23 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2004 | 0.2004 | 0.2004 | 0.0 | 0.51 Other | | 0.03211 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 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: 696334 ave 696334 max 696334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696334 Ave neighs/atom = 348.167 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.062774224553, Press = -0.304226042834085 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 Loop time of 33.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.788 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.863 | 32.863 | 32.863 | 0.0 | 97.89 Neigh | 0.4397 | 0.4397 | 0.4397 | 0.0 | 1.31 Comm | 0.078101 | 0.078101 | 0.078101 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.47 Other | | 0.03117 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7726 ave 7726 max 7726 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: 692898 ave 692898 max 692898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692898 Ave neighs/atom = 346.449 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.021228522785, Press = -0.79867476022862 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 Loop time of 31.5173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.741 ns/day, 8.755 hours/ns, 31.729 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.911 | 30.911 | 30.911 | 0.0 | 98.08 Neigh | 0.36878 | 0.36878 | 0.36878 | 0.0 | 1.17 Comm | 0.073302 | 0.073302 | 0.073302 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.46 Other | | 0.0181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649 ave 7649 max 7649 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: 689670 ave 689670 max 689670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689670 Ave neighs/atom = 344.835 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.084485290547, Press = -0.48153325377359 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 44000 -1505.8006 -1505.8006 -1586.5214 -1586.5214 312.39763 312.39763 161519.37 161519.37 -80.747438 -80.747438 Loop time of 30.9562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.599 hours/ns, 32.304 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.22 | 30.22 | 30.22 | 0.0 | 97.62 Neigh | 0.48197 | 0.48197 | 0.48197 | 0.0 | 1.56 Comm | 0.073774 | 0.073774 | 0.073774 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.52 Other | | 0.01827 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 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: 694002 ave 694002 max 694002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694002 Ave neighs/atom = 347.001 Neighbor list builds = 11 Dangerous builds = 0 161416.192341375 LAMMPS calculation completed