LAMMPS (24 Dec 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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23483.232719831 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.8399 -8509.8399 -8580.4194 -8580.4194 273.15 273.15 23483.233 23483.233 3210.2837 3210.2837 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.0035 262.0035 23734.657 23734.657 -1570.3308 -1570.3308 Loop time of 80.5688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.380 hours/ns, 12.412 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.448 | 80.448 | 80.448 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.03 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.083894 | 0.083894 | 0.083894 | 0.0 | 0.10 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.0035 262.0035 23734.657 23734.657 -1570.3308 -1570.3308 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.7336 267.7336 23709.968 23709.968 -26.536452 -26.536452 Loop time of 96.2392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.733 hours/ns, 10.391 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.087 | 96.087 | 96.087 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.12 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224234.0 ave 224234 max 224234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224234 Ave neighs/atom = 112.11700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.7336 267.7336 23709.968 23709.968 -26.536452 -26.536452 3000 -8437.8435 -8437.8435 -8506.7126 -8506.7126 266.53082 266.53082 23700.482 23700.482 491.85791 491.85791 Loop time of 97.4617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.073 hours/ns, 10.260 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.317 | 97.317 | 97.317 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 0.03 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.11 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.8435 -8437.8435 -8506.7126 -8506.7126 266.53082 266.53082 23700.482 23700.482 491.85791 491.85791 4000 -8435.1225 -8435.1225 -8506.4717 -8506.4717 276.12887 276.12887 23721.226 23721.226 -764.60772 -764.60772 Loop time of 99.7272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.702 hours/ns, 10.027 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.545 | 99.545 | 99.545 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06616 | 0.06616 | 0.06616 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8435.1225 -8435.1225 -8506.4717 -8506.4717 276.12887 276.12887 23721.226 23721.226 -764.60772 -764.60772 5000 -8438.4524 -8438.4524 -8506.4627 -8506.4627 263.20685 263.20685 23687.762 23687.762 1310.6655 1310.6655 Loop time of 96.5636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.823 hours/ns, 10.356 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.42 | 96.42 | 96.42 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.03 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.10609 | 0.10609 | 0.10609 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.103016181067, Press = -535.056295159667 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8438.4524 -8438.4524 -8506.4627 -8506.4627 263.20685 263.20685 23687.762 23687.762 1310.6655 1310.6655 6000 -8436.4876 -8436.4876 -8506.6798 -8506.6798 271.65091 271.65091 23718.704 23718.704 -759.72857 -759.72857 Loop time of 96.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.872 hours/ns, 10.337 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.611 | 96.611 | 96.611 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090253 | 0.090253 | 0.090253 | 0.0 | 0.09 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.661945833106, Press = 3.99164945525547 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8436.4876 -8436.4876 -8506.6798 -8506.6798 271.65091 271.65091 23718.704 23718.704 -759.72857 -759.72857 7000 -8441.7438 -8441.7438 -8506.9729 -8506.9729 252.44334 252.44334 23732.222 23732.222 -1972.9499 -1972.9499 Loop time of 95.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.611 hours/ns, 10.438 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.674 | 95.674 | 95.674 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090216 | 0.090216 | 0.090216 | 0.0 | 0.09 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224186.0 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 112.09300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.433353623451, Press = -37.5414985923071 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8441.7438 -8441.7438 -8506.9729 -8506.9729 252.44334 252.44334 23732.222 23732.222 -1972.9499 -1972.9499 8000 -8435.4438 -8435.4438 -8507.1041 -8507.1041 277.3328 277.3328 23667.509 23667.509 3101.1594 3101.1594 Loop time of 100.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.834 hours/ns, 9.980 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.03 | 100.03 | 100.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.13 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224136.0 ave 224136 max 224136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224136 Ave neighs/atom = 112.06800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.157315282721, Press = -21.1435308369312 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8435.4438 -8435.4438 -8507.1041 -8507.1041 277.3328 277.3328 23667.509 23667.509 3101.1594 3101.1594 9000 -8438.2873 -8438.2873 -8508.3704 -8508.3704 271.2288 271.2288 23706.06 23706.06 -41.638208 -41.638208 Loop time of 101.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.079 hours/ns, 9.893 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.95 | 100.95 | 100.95 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03508 | 0.03508 | 0.03508 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092066 | 0.092066 | 0.092066 | 0.0 | 0.09 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.928208370735, Press = 6.11433857849506 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8438.2873 -8438.2873 -8508.3704 -8508.3704 271.2288 271.2288 23706.06 23706.06 -41.638208 -41.638208 10000 -8434.7074 -8434.7074 -8505.9178 -8505.9178 275.59131 275.59131 23728.951 23728.951 -1203.284 -1203.284 Loop time of 98.4334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.343 hours/ns, 10.159 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.266 | 98.266 | 98.266 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.13 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.13294609126, Press = -11.5980582131395 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8434.7074 -8434.7074 -8505.9178 -8505.9178 275.59131 275.59131 23728.951 23728.951 -1203.284 -1203.284 11000 -8436.8129 -8436.8129 -8508.4531 -8508.4531 277.25487 277.25487 23686.406 23686.406 1384.413 1384.413 Loop time of 96.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.916 hours/ns, 10.320 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.752 | 96.752 | 96.752 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.356355187613, Press = -8.46230135500866 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8436.8129 -8436.8129 -8508.4531 -8508.4531 277.25487 277.25487 23686.406 23686.406 1384.413 1384.413 12000 -8437.3664 -8437.3664 -8507.0602 -8507.0602 269.7221 269.7221 23701.66 23701.66 525.58904 525.58904 Loop time of 95.6632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.573 hours/ns, 10.453 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.5 | 95.5 | 95.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.03 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.13 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224146.0 ave 224146 max 224146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224146 Ave neighs/atom = 112.07300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.528765858699, Press = 2.42350055272969 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8437.3664 -8437.3664 -8507.0602 -8507.0602 269.7221 269.7221 23701.66 23701.66 525.58904 525.58904 13000 -8436.3623 -8436.3623 -8505.9973 -8505.9973 269.49464 269.49464 23760.373 23760.373 -3478.8624 -3478.8624 Loop time of 95.8925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.766 | 95.766 | 95.766 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.08952 | 0.08952 | 0.08952 | 0.0 | 0.09 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.509870325663, Press = -8.56997790444603 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8436.3623 -8436.3623 -8505.9973 -8505.9973 269.49464 269.49464 23760.373 23760.373 -3478.8624 -3478.8624 14000 -8434.203 -8434.203 -8507.6397 -8507.6397 284.20746 284.20746 23676.702 23676.702 2311.3111 2311.3111 Loop time of 97.2344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.010 hours/ns, 10.284 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.082 | 97.082 | 97.082 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.095865 | 0.095865 | 0.095865 | 0.0 | 0.10 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224152.0 ave 224152 max 224152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224152 Ave neighs/atom = 112.07600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.560609179383, Press = -8.95171027447151 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8434.203 -8434.203 -8507.6397 -8507.6397 284.20746 284.20746 23676.702 23676.702 2311.3111 2311.3111 15000 -8437.7315 -8437.7315 -8508.559 -8508.559 274.10972 274.10972 23701.914 23701.914 222.56501 222.56501 Loop time of 93.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.005 hours/ns, 10.682 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.488 | 93.488 | 93.488 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.091619 | 0.091619 | 0.091619 | 0.0 | 0.10 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.697756199369, Press = 0.255858057515804 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8437.7315 -8437.7315 -8508.559 -8508.559 274.10972 274.10972 23701.914 23701.914 222.56501 222.56501 16000 -8436.2847 -8436.2847 -8505.2366 -8505.2366 266.85104 266.85104 23720.138 23720.138 -482.26657 -482.26657 Loop time of 96.6062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.835 hours/ns, 10.351 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.46 | 96.46 | 96.46 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.03 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909219639994, Press = -2.24710488414528 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8436.2847 -8436.2847 -8505.2366 -8505.2366 266.85104 266.85104 23720.138 23720.138 -482.26657 -482.26657 17000 -8436.4972 -8436.4972 -8506.3868 -8506.3868 270.48003 270.48003 23700.3 23700.3 813.54789 813.54789 Loop time of 99.8845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.746 hours/ns, 10.012 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.718 | 99.718 | 99.718 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.13 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036269343715, Press = -4.13181451418881 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8436.4972 -8436.4972 -8506.3868 -8506.3868 270.48003 270.48003 23700.3 23700.3 813.54789 813.54789 18000 -8436.4409 -8436.4409 -8508.2306 -8508.2306 277.83388 277.83388 23684.375 23684.375 1667.7478 1667.7478 Loop time of 96.5829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.829 hours/ns, 10.354 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 | 96.414 | 96.414 | 96.414 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046385 | 0.046385 | 0.046385 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.12 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210.0 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 112.10500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.264791817109, Press = -0.471841887317701 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8436.4409 -8436.4409 -8508.2306 -8508.2306 277.83388 277.83388 23684.375 23684.375 1667.7478 1667.7478 19000 -8433.9618 -8433.9618 -8505.7159 -8505.7159 277.69586 277.69586 23746.414 23746.414 -2269.3231 -2269.3231 Loop time of 95.3857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.496 hours/ns, 10.484 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.218 | 95.218 | 95.218 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 0.03 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.13062 | 0.13062 | 0.13062 | 0.0 | 0.14 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224160.0 ave 224160 max 224160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224160 Ave neighs/atom = 112.08000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323857457453, Press = 1.34624305699256 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8433.9618 -8433.9618 -8505.7159 -8505.7159 277.69586 277.69586 23746.414 23746.414 -2269.3231 -2269.3231 20000 -8437.3408 -8437.3408 -8506.0287 -8506.0287 265.82922 265.82922 23717.848 23717.848 -636.91863 -636.91863 Loop time of 95.1537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.432 hours/ns, 10.509 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.018 | 95.018 | 95.018 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03296 | 0.03296 | 0.03296 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091765 | 0.091765 | 0.091765 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224132.0 ave 224132 max 224132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224132 Ave neighs/atom = 112.06600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382966312044, Press = -7.08470423242012 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8437.3408 -8437.3408 -8506.0287 -8506.0287 265.82922 265.82922 23717.848 23717.848 -636.91863 -636.91863 21000 -8432.9541 -8432.9541 -8507.0405 -8507.0405 286.72214 286.72214 23692.627 23692.627 1306.897 1306.897 Loop time of 99.5218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.645 hours/ns, 10.048 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.373 | 99.373 | 99.373 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.03 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.092119 | 0.092119 | 0.092119 | 0.0 | 0.09 Other | | 0.03093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.11400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473003788032, Press = -1.98387362376552 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8432.9541 -8432.9541 -8507.0405 -8507.0405 286.72214 286.72214 23692.627 23692.627 1306.897 1306.897 22000 -8437.603 -8437.603 -8508.0351 -8508.0351 272.5794 272.5794 23718.675 23718.675 -953.54978 -953.54978 Loop time of 97.9285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.202 hours/ns, 10.212 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 | 97.798 | 97.798 | 97.798 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090364 | 0.090364 | 0.090364 | 0.0 | 0.09 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556678964116, Press = -0.841206972747236 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8437.603 -8437.603 -8508.0351 -8508.0351 272.5794 272.5794 23718.675 23718.675 -953.54978 -953.54978 23000 -8437.7494 -8437.7494 -8507.7636 -8507.7636 270.96209 270.96209 23713.91 23713.91 -546.19135 -546.19135 Loop time of 97.1847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.996 hours/ns, 10.290 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.997 | 96.997 | 96.997 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.11 Other | | 0.0308 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224192.0 ave 224192 max 224192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224192 Ave neighs/atom = 112.09600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.607451876483, Press = -3.03387241796651 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8437.7494 -8437.7494 -8507.7636 -8507.7636 270.96209 270.96209 23713.91 23713.91 -546.19135 -546.19135 24000 -8436.2455 -8436.2455 -8507.6632 -8507.6632 276.39403 276.39403 23701.473 23701.473 420.12175 420.12175 Loop time of 97.1212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.978 hours/ns, 10.296 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.992 | 96.992 | 96.992 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.092254 | 0.092254 | 0.092254 | 0.0 | 0.09 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224190.0 ave 224190 max 224190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224190 Ave neighs/atom = 112.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.568831150717, Press = -1.37226845217836 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8436.2455 -8436.2455 -8507.6632 -8507.6632 276.39403 276.39403 23701.473 23701.473 420.12175 420.12175 25000 -8437.708 -8437.708 -8508.0398 -8508.0398 272.19128 272.19128 23713.41 23713.41 -470.38163 -470.38163 Loop time of 98.7877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.441 hours/ns, 10.123 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.58 | 98.58 | 98.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04601 | 0.04601 | 0.04601 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.15 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.09100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.558791438544, Press = -2.10965962787524 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8437.708 -8437.708 -8508.0398 -8508.0398 272.19128 272.19128 23713.41 23713.41 -470.38163 -470.38163 26000 -8435.1641 -8435.1641 -8504.6549 -8504.6549 268.93645 268.93645 23688.705 23688.705 1741.2326 1741.2326 Loop time of 96.8021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.889 hours/ns, 10.330 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.676 | 96.676 | 96.676 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089302 | 0.089302 | 0.089302 | 0.0 | 0.09 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.541791940394, Press = -2.89767475121762 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8435.1641 -8435.1641 -8504.6549 -8504.6549 268.93645 268.93645 23688.705 23688.705 1741.2326 1741.2326 27000 -8436.7566 -8436.7566 -8506.7432 -8506.7432 270.85546 270.85546 23693.089 23693.089 1217.293 1217.293 Loop time of 110.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.725 hours/ns, 9.041 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.45 | 110.45 | 110.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033731 | 0.033731 | 0.033731 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.10 Other | | 0.01168 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224206.0 ave 224206 max 224206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224206 Ave neighs/atom = 112.10300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.647918614911, Press = 2.63312981157749 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8436.7566 -8436.7566 -8506.7432 -8506.7432 270.85546 270.85546 23693.089 23693.089 1217.293 1217.293 28000 -8433.9245 -8433.9245 -8508.2734 -8508.2734 287.73784 287.73784 23762.815 23762.815 -3829.3133 -3829.3133 Loop time of 97.1897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.997 hours/ns, 10.289 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.011 | 97.011 | 97.011 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.099392 | 0.099392 | 0.099392 | 0.0 | 0.10 Other | | 0.05186 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224174.0 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 112.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.672319099665, Press = -2.37519041461637 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8433.9245 -8433.9245 -8508.2734 -8508.2734 287.73784 287.73784 23762.815 23762.815 -3829.3133 -3829.3133 29000 -8437.5705 -8437.5705 -8506.526 -8506.526 266.86511 266.86511 23678.584 23678.584 2263.3973 2263.3973 Loop time of 99.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.567 hours/ns, 10.077 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.061 | 99.061 | 99.061 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.1411 | 0.1411 | 0.1411 | 0.0 | 0.14 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224102.0 ave 224102 max 224102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224102 Ave neighs/atom = 112.05100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.732072610207, Press = -2.50491543621032 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8437.5705 -8437.5705 -8506.526 -8506.526 266.86511 266.86511 23678.584 23678.584 2263.3973 2263.3973 30000 -8432.8146 -8432.8146 -8505.0516 -8505.0516 279.56464 279.56464 23713.867 23713.867 100.18149 100.18149 Loop time of 99.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.606 hours/ns, 10.062 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.217 | 99.217 | 99.217 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.12 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224208.0 ave 224208 max 224208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224208 Ave neighs/atom = 112.10400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.73955370425, Press = 0.0595079371392018 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8432.8146 -8432.8146 -8505.0516 -8505.0516 279.56464 279.56464 23713.867 23713.867 100.18149 100.18149 31000 -8438.5351 -8438.5351 -8508.271 -8508.271 269.88514 269.88514 23717.564 23717.564 -882.16322 -882.16322 Loop time of 99.1779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.549 hours/ns, 10.083 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.007 | 99.007 | 99.007 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027188 | 0.027188 | 0.027188 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.13 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.7692518164, Press = -1.68389972649406 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8438.5351 -8438.5351 -8508.271 -8508.271 269.88514 269.88514 23717.564 23717.564 -882.16322 -882.16322 32000 -8434.9961 -8434.9961 -8505.4736 -8505.4736 272.75547 272.75547 23689.31 23689.31 1776.9035 1776.9035 Loop time of 101.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.228 hours/ns, 9.841 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.49 | 101.49 | 101.49 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.095766 | 0.095766 | 0.095766 | 0.0 | 0.09 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.80724481879, Press = -2.42764114419337 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8434.9961 -8434.9961 -8505.4736 -8505.4736 272.75547 272.75547 23689.31 23689.31 1776.9035 1776.9035 33000 -8435.4439 -8435.4439 -8504.9341 -8504.9341 268.93435 268.93435 23688.438 23688.438 1746.1181 1746.1181 Loop time of 99.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.700 hours/ns, 10.028 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.546 | 99.546 | 99.546 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048649 | 0.048649 | 0.048649 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.11 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.726596753945, Press = 1.81731196906632 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8435.4439 -8435.4439 -8504.9341 -8504.9341 268.93435 268.93435 23688.438 23688.438 1746.1181 1746.1181 34000 -8439.0207 -8439.0207 -8507.9431 -8507.9431 266.73703 266.73703 23742.037 23742.037 -2705.6468 -2705.6468 Loop time of 97.4055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.057 hours/ns, 10.266 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.272 | 97.272 | 97.272 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027648 | 0.027648 | 0.027648 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.093822 | 0.093822 | 0.093822 | 0.0 | 0.10 Other | | 0.01183 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224186.0 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 112.09300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.662498571477, Press = -1.3227432753463 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8439.0207 -8439.0207 -8507.9431 -8507.9431 266.73703 266.73703 23742.037 23742.037 -2705.6468 -2705.6468 35000 -8436.4114 -8436.4114 -8506.9062 -8506.9062 272.82205 272.82205 23697.347 23697.347 734.48817 734.48817 Loop time of 100.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.029 hours/ns, 9.911 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.74 | 100.74 | 100.74 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058619 | 0.058619 | 0.058619 | 0.0 | 0.06 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.09462 | 0.09462 | 0.09462 | 0.0 | 0.09 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224174.0 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 112.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.652509094567, Press = -2.25448986804065 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8436.4114 -8436.4114 -8506.9062 -8506.9062 272.82205 272.82205 23697.347 23697.347 734.48817 734.48817 36000 -8439.0882 -8439.0882 -8509.186 -8509.186 271.28566 271.28566 23701.136 23701.136 149.61061 149.61061 Loop time of 99.6579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.683 hours/ns, 10.034 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.484 | 99.484 | 99.484 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.13 Other | | 0.0118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224188.0 ave 224188 max 224188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224188 Ave neighs/atom = 112.09400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.567085853924, Press = -0.157750113094516 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8439.0882 -8439.0882 -8509.186 -8509.186 271.28566 271.28566 23701.136 23701.136 149.61061 149.61061 37000 -8437.4543 -8437.4543 -8506.8675 -8506.8675 268.63641 268.63641 23719.092 23719.092 -738.17357 -738.17357 Loop time of 99.9182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.755 hours/ns, 10.008 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 | 99.766 | 99.766 | 99.766 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027153 | 0.027153 | 0.027153 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.11 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156.0 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.07800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.545290824745, Press = -1.07376197510362 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.4543 -8437.4543 -8506.8675 -8506.8675 268.63641 268.63641 23719.092 23719.092 -738.17357 -738.17357 38000 -8438.9474 -8438.9474 -8508.0299 -8508.0299 267.35658 267.35658 23703.071 23703.071 176.14438 176.14438 Loop time of 98.1777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.272 hours/ns, 10.186 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.044 | 98.044 | 98.044 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.095154 | 0.095154 | 0.095154 | 0.0 | 0.10 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224168.0 ave 224168 max 224168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224168 Ave neighs/atom = 112.08400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503126089412, Press = -3.14861252656657 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8438.9474 -8438.9474 -8508.0299 -8508.0299 267.35658 267.35658 23703.071 23703.071 176.14438 176.14438 39000 -8435.497 -8435.497 -8505.9717 -8505.9717 272.74432 272.74432 23663.017 23663.017 3479.7609 3479.7609 Loop time of 98.3306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.314 hours/ns, 10.170 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.181 | 98.181 | 98.181 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 05 | 0.12155 | 0.12155 | 0.0 | 0.12 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.6971032174, Press = -1.54558573448001 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8445.03 -8445.03 -8512.7815 -8512.7815 262.20533 262.20533 23689.08 23689.08 224.88702 224.88702 40000 -8449.1764 -8449.1764 -8513.2554 -8513.2554 247.99237 247.99237 23712.736 23712.736 -1530.4451 -1530.4451 Loop time of 98.6614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.406 hours/ns, 10.136 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.474 | 98.474 | 98.474 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057393 | 0.057393 | 0.057393 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.12 Other | | 0.01628 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224158.0 ave 224158 max 224158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224158 Ave neighs/atom = 112.07900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.716945163962, Press = 0.0191868048521462 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8449.1764 -8449.1764 -8513.2554 -8513.2554 247.99237 247.99237 23712.736 23712.736 -1530.4451 -1530.4451 41000 -8446.2685 -8446.2685 -8512.7706 -8512.7706 257.3698 257.3698 23664.414 23664.414 1960.5987 1960.5987 Loop time of 102.362 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.434 hours/ns, 9.769 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.2 | 102.2 | 102.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 0.03 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.12059 | 0.12059 | 0.12059 | 0.0 | 0.12 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224124.0 ave 224124 max 224124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224124 Ave neighs/atom = 112.06200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.71600765101, Press = -0.777953981864321 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8446.2685 -8446.2685 -8512.7706 -8512.7706 257.3698 257.3698 23664.414 23664.414 1960.5987 1960.5987 42000 -8450.0028 -8450.0028 -8513.2243 -8513.2243 244.67369 244.67369 23718.906 23718.906 -2111.9212 -2111.9212 Loop time of 99.5628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.656 hours/ns, 10.044 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.406 | 99.406 | 99.406 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049374 | 0.049374 | 0.049374 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.095594 | 0.095594 | 0.095594 | 0.0 | 0.10 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.690750637073, Press = -0.691844087251021 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8450.0028 -8450.0028 -8513.2243 -8513.2243 244.67369 244.67369 23718.906 23718.906 -2111.9212 -2111.9212 43000 -8447.1587 -8447.1587 -8512.2427 -8512.2427 251.88201 251.88201 23664.169 23664.169 2117.7607 2117.7607 Loop time of 92.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.935 ns/day, 25.663 hours/ns, 10.824 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.233 | 92.233 | 92.233 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11433 | 0.11433 | 0.11433 | 0.0 | 0.12 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.696171452746, Press = 0.313779569547688 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8447.1587 -8447.1587 -8512.2427 -8512.2427 251.88201 251.88201 23664.169 23664.169 2117.7607 2117.7607 44000 -8444.93 -8444.93 -8512.7591 -8512.7591 262.50578 262.50578 23712.724 23712.724 -1439.7525 -1439.7525 Loop time of 91.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.280 hours/ns, 10.988 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.828 | 90.828 | 90.828 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027339 | 0.027339 | 0.027339 | 0.0 | 0.03 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.15 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130.0 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.06500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.704623525068, Press = -1.73621112197326 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8444.93 -8444.93 -8512.7591 -8512.7591 262.50578 262.50578 23712.724 23712.724 -1439.7525 -1439.7525 45000 -8447.3953 -8447.3953 -8512.88 -8512.88 253.43244 253.43244 23685.19 23685.19 435.38964 435.38964 Loop time of 90.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.954 ns/day, 25.163 hours/ns, 11.039 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.441 | 90.441 | 90.441 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089707 | 0.089707 | 0.089707 | 0.0 | 0.10 Other | | 0.03104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.7107647238, Press = 1.14546259722282 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8447.3953 -8447.3953 -8512.88 -8512.88 253.43244 253.43244 23685.19 23685.19 435.38964 435.38964 46000 -8448.7209 -8448.7209 -8513.6237 -8513.6237 251.18031 251.18031 23685.427 23685.427 244.69327 244.69327 Loop time of 91.6386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.455 hours/ns, 10.912 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.492 | 91.492 | 91.492 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04627 | 0.04627 | 0.04627 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089836 | 0.089836 | 0.089836 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224124.0 ave 224124 max 224124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224124 Ave neighs/atom = 112.06200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.705401132642, Press = -1.05240735644891 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8448.7209 -8448.7209 -8513.6237 -8513.6237 251.18031 251.18031 23685.427 23685.427 244.69327 244.69327 47000 -8449.3467 -8449.3467 -8514.3842 -8514.3842 251.70189 251.70189 23689.443 23689.443 -223.21153 -223.21153 Loop time of 90.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.063 hours/ns, 11.083 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.081 | 90.081 | 90.081 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.12 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.667488385895, Press = -0.415409528584684 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8449.3467 -8449.3467 -8514.3842 -8514.3842 251.70189 251.70189 23689.443 23689.443 -223.21153 -223.21153 48000 -8442.9969 -8442.9969 -8511.9299 -8511.9299 266.77821 266.77821 23690.603 23690.603 427.75132 427.75132 Loop time of 89.4063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.966 ns/day, 24.835 hours/ns, 11.185 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.218 | 89.218 | 89.218 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046379 | 0.046379 | 0.046379 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.13058 | 0.13058 | 0.13058 | 0.0 | 0.15 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224126.0 ave 224126 max 224126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224126 Ave neighs/atom = 112.06300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.722336033495, Press = -0.353194625976835 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8442.9969 -8442.9969 -8511.9299 -8511.9299 266.77821 266.77821 23690.603 23690.603 427.75132 427.75132 49000 -8447.3418 -8447.3418 -8513.0363 -8513.0363 254.24459 254.24459 23702.856 23702.856 -737.18652 -737.18652 Loop time of 89.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.745 hours/ns, 11.226 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.949 | 88.949 | 88.949 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026132 | 0.026132 | 0.026132 | 0.0 | 0.03 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.094582 | 0.094582 | 0.094582 | 0.0 | 0.11 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761610040038, Press = -0.88005548005551 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8447.3418 -8447.3418 -8513.0363 -8513.0363 254.24459 254.24459 23702.856 23702.856 -737.18652 -737.18652 50000 -8446.9404 -8446.9404 -8513.0603 -8513.0603 255.89086 255.89086 23684.922 23684.922 403.50698 403.50698 Loop time of 89.6172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.894 hours/ns, 11.159 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.464 | 89.464 | 89.464 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032895 | 0.032895 | 0.032895 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224138.0 ave 224138 max 224138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224138 Ave neighs/atom = 112.06900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.80367252264, Press = 0.421797966917826 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8446.9404 -8446.9404 -8513.0603 -8513.0603 255.89086 255.89086 23684.922 23684.922 403.50698 403.50698 51000 -8444.3672 -8444.3672 -8511.1502 -8511.1502 258.45696 258.45696 23695.613 23695.613 61.786913 61.786913 Loop time of 88.1074 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.474 hours/ns, 11.350 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.939 | 87.939 | 87.939 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.15 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835900731508, Press = -1.66825105720993 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8444.3672 -8444.3672 -8511.1502 -8511.1502 258.45696 258.45696 23695.613 23695.613 61.786913 61.786913 52000 -8449.077 -8449.077 -8512.8775 -8512.8775 246.91442 246.91442 23700.872 23700.872 -763.87836 -763.87836 Loop time of 89.1092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.753 hours/ns, 11.222 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.982 | 88.982 | 88.982 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.089993 | 0.089993 | 0.089993 | 0.0 | 0.10 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224152.0 ave 224152 max 224152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224152 Ave neighs/atom = 112.07600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880341308274, Press = 0.670967981547137 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8449.077 -8449.077 -8512.8775 -8512.8775 246.91442 246.91442 23700.872 23700.872 -763.87836 -763.87836 53000 -8448.5753 -8448.5753 -8511.7439 -8511.7439 244.46889 244.46889 23654.625 23654.625 2764.2878 2764.2878 Loop time of 87.8768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.410 hours/ns, 11.380 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.751 | 87.751 | 87.751 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089272 | 0.089272 | 0.089272 | 0.0 | 0.10 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130.0 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.06500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916894551509, Press = -1.52093315474084 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8448.5753 -8448.5753 -8511.7439 -8511.7439 244.46889 244.46889 23654.625 23654.625 2764.2878 2764.2878 54000 -8445.8139 -8445.8139 -8512.2343 -8512.2343 257.05419 257.05419 23722.895 23722.895 -2046.4894 -2046.4894 Loop time of 88.7461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.974 ns/day, 24.652 hours/ns, 11.268 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.598 | 88.598 | 88.598 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04629 | 0.04629 | 0.04629 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090449 | 0.090449 | 0.090449 | 0.0 | 0.10 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224172.0 ave 224172 max 224172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224172 Ave neighs/atom = 112.08600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968051041346, Press = -0.250743206790069 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8445.8139 -8445.8139 -8512.2343 -8512.2343 257.05419 257.05419 23722.895 23722.895 -2046.4894 -2046.4894 55000 -8446.5505 -8446.5505 -8512.8037 -8512.8037 256.40686 256.40686 23678.656 23678.656 1008.5346 1008.5346 Loop time of 91.4206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.945 ns/day, 25.395 hours/ns, 10.938 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.274 | 91.274 | 91.274 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04617 | 0.04617 | 0.04617 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089709 | 0.089709 | 0.089709 | 0.0 | 0.10 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.988068215383, Press = -0.272543824460437 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8446.5505 -8446.5505 -8512.8037 -8512.8037 256.40686 256.40686 23678.656 23678.656 1008.5346 1008.5346 56000 -8445.9275 -8445.9275 -8510.6436 -8510.6436 250.4577 250.4577 23712.017 23712.017 -1093.5959 -1093.5959 Loop time of 89.7187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.963 ns/day, 24.922 hours/ns, 11.146 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.561 | 89.561 | 89.561 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056205 | 0.056205 | 0.056205 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090344 | 0.090344 | 0.090344 | 0.0 | 0.10 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997809165249, Press = -0.715875901196992 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8445.9275 -8445.9275 -8510.6436 -8510.6436 250.4577 250.4577 23712.017 23712.017 -1093.5959 -1093.5959 57000 -8449.8263 -8449.8263 -8514.3126 -8514.3126 249.56852 249.56852 23676.709 23676.709 708.75033 708.75033 Loop time of 87.2747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.243 hours/ns, 11.458 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.149 | 87.149 | 87.149 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025823 | 0.025823 | 0.025823 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.089349 | 0.089349 | 0.089349 | 0.0 | 0.10 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 23691.197374075 LAMMPS calculation completed rlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8424.7485 -8424.7485 -8501.8779 -8501.8779 298.49898 298.49898 23738.939 23738.939 -910.39638 -910.39638 58000 -8427.2569 -8427.2569 -8502.0638 -8502.0638 289.51036 289.51036 23730.587 23730.587 -406.69354 -406.69354 Loop time of 83.8945 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.304 hours/ns, 11.920 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.766 | 83.766 | 83.766 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 0.03 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.091367 | 0.091367 | 0.091367 | 0.0 | 0.11 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640219158434, Press = -0.0249660436947345 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8427.2569 -8427.2569 -8502.0638 -8502.0638 289.51036 289.51036 23730.587 23730.587 -406.69354 -406.69354 59000 -8423.4786 -8423.4786 -8500.6392 -8500.6392 298.61966 298.61966 23735.745 23735.745 -349.46906 -349.46906 Loop time of 82.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.995 hours/ns, 12.080 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.653 | 82.653 | 82.653 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 0.03 Output | 2.03e-05 | 2.03e-05 | 2.03e-05 | 0.0 | 0.00 Modify | 0.090527 | 0.090527 | 0.090527 | 0.0 | 0.11 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685143692835, Press = -0.681506120074451 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8423.4786 -8423.4786 -8500.6392 -8500.6392 298.61966 298.61966 23735.745 23735.745 -349.46906 -349.46906 60000 -8424.9655 -8424.9655 -8500.6489 -8500.6489 292.90295 292.90295 23705.752 23705.752 1580.6648 1580.6648 Loop time of 81.8092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.056 ns/day, 22.725 hours/ns, 12.224 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.682 | 81.682 | 81.682 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09028 | 0.09028 | 0.09028 | 0.0 | 0.11 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.709871690104, Press = -0.491862692001641 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8424.9655 -8424.9655 -8500.6489 -8500.6489 292.90295 292.90295 23705.752 23705.752 1580.6648 1580.6648 61000 -8428.9715 -8428.9715 -8502.8026 -8502.8026 285.73414 285.73414 23691.029 23691.029 2179.2322 2179.2322 Loop time of 81.236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.566 hours/ns, 12.310 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.108 | 81.108 | 81.108 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091537 | 0.091537 | 0.091537 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224280.0 ave 224280 max 224280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224280 Ave neighs/atom = 112.14000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.713755156779, Press = 0.272292240285444 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8428.9715 -8428.9715 -8502.8026 -8502.8026 285.73414 285.73414 23691.029 23691.029 2179.2322 2179.2322 62000 -8425.568 -8425.568 -8501.8737 -8501.8737 295.31087 295.31087 23684.995 23684.995 2856.0698 2856.0698 Loop time of 83.9454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.318 hours/ns, 11.912 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.798 | 83.798 | 83.798 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.13 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.705420630117, Press = 1.04884198771873 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8425.568 -8425.568 -8501.8737 -8501.8737 295.31087 295.31087 23684.995 23684.995 2856.0698 2856.0698 63000 -8426.4819 -8426.4819 -8502.9648 -8502.9648 295.99675 295.99675 23694.29 23694.29 2014.4605 2014.4605 Loop time of 82.3732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.049 ns/day, 22.881 hours/ns, 12.140 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.245 | 82.245 | 82.245 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.09111 | 0.09111 | 0.09111 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224306.0 ave 224306 max 224306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224306 Ave neighs/atom = 112.15300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.664423087079, Press = 1.51609156354136 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8426.4819 -8426.4819 -8502.9648 -8502.9648 295.99675 295.99675 23694.29 23694.29 2014.4605 2014.4605 64000 -8426.8695 -8426.8695 -8501.8726 -8501.8726 290.26978 290.26978 23715.379 23715.379 594.75328 594.75328 Loop time of 82.29 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.858 hours/ns, 12.152 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.162 | 82.162 | 82.162 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091151 | 0.091151 | 0.091151 | 0.0 | 0.11 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224300.0 ave 224300 max 224300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224300 Ave neighs/atom = 112.15000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665251616404, Press = 1.07035111928132 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8426.8695 -8426.8695 -8501.8726 -8501.8726 290.26978 290.26978 23715.379 23715.379 594.75328 594.75328 65000 -8425.0577 -8425.0577 -8501.3701 -8501.3701 295.33684 295.33684 23734.72 23734.72 -545.27746 -545.27746 Loop time of 80.7136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.420 hours/ns, 12.389 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.586 | 80.586 | 80.586 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090636 | 0.090636 | 0.090636 | 0.0 | 0.11 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224226.0 ave 224226 max 224226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224226 Ave neighs/atom = 112.11300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.656782942189, Press = 0.68127021622377 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8425.0577 -8425.0577 -8501.3701 -8501.3701 295.33684 295.33684 23734.72 23734.72 -545.27746 -545.27746 66000 -8426.2233 -8426.2233 -8501.6619 -8501.6619 291.95539 291.95539 23736.856 23736.856 -737.26595 -737.26595 Loop time of 77.3687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.491 hours/ns, 12.925 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 | 77.243 | 77.243 | 77.243 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 0.03 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.08944 | 0.08944 | 0.08944 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.13600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.667728425451, Press = 0.139888665939955 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8426.2233 -8426.2233 -8501.6619 -8501.6619 291.95539 291.95539 23736.856 23736.856 -737.26595 -737.26595 67000 -8424.5367 -8424.5367 -8501.4186 -8501.4186 297.5407 297.5407 23765.658 23765.658 -2749.6989 -2749.6989 Loop time of 77.8859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.635 hours/ns, 12.839 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.76 | 77.76 | 77.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089467 | 0.089467 | 0.089467 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224242.0 ave 224242 max 224242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224242 Ave neighs/atom = 112.12100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.627838765882, Press = -1.01044208882424 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8424.5367 -8424.5367 -8501.4186 -8501.4186 297.5407 297.5407 23765.658 23765.658 -2749.6989 -2749.6989 68000 -8427.8341 -8427.8341 -8502.2784 -8502.2784 288.10692 288.10692 23730.475 23730.475 -447.95099 -447.95099 Loop time of 77.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.520 hours/ns, 12.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.348 | 77.348 | 77.348 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025349 | 0.025349 | 0.025349 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089317 | 0.089317 | 0.089317 | 0.0 | 0.12 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224208.0 ave 224208 max 224208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224208 Ave neighs/atom = 112.10400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.63111946427, Press = -1.22465472946977 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8427.8341 -8427.8341 -8502.2784 -8502.2784 288.10692 288.10692 23730.475 23730.475 -447.95099 -447.95099 69000 -8428.1662 -8428.1662 -8502.7997 -8502.7997 288.83918 288.83918 23713.316 23713.316 555.21906 555.21906 Loop time of 77.892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.637 hours/ns, 12.838 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 | 77.766 | 77.766 | 77.766 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.08965 | 0.08965 | 0.08965 | 0.0 | 0.12 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 112.10100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.628116916125, Press = -0.415145348175 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8428.1662 -8428.1662 -8502.7997 -8502.7997 288.83918 288.83918 23713.316 23713.316 555.21906 555.21906 70000 -8424.8225 -8424.8225 -8501.0921 -8501.0921 295.17134 295.17134 23703.584 23703.584 1662.641 1662.641 Loop time of 77.5526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.542 hours/ns, 12.894 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.425 | 77.425 | 77.425 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.091265 | 0.091265 | 0.091265 | 0.0 | 0.12 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224264.0 ave 224264 max 224264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224264 Ave neighs/atom = 112.13200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.654544348266, Press = 0.121204281004243 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8424.8225 -8424.8225 -8501.0921 -8501.0921 295.17134 295.17134 23703.584 23703.584 1662.641 1662.641 71000 -8425.9391 -8425.9391 -8500.8994 -8500.8994 290.1044 290.1044 23699.381 23699.381 1908.9964 1908.9964 Loop time of 77.5651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.546 hours/ns, 12.892 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.438 | 77.438 | 77.438 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090519 | 0.090519 | 0.090519 | 0.0 | 0.12 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224270.0 ave 224270 max 224270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224270 Ave neighs/atom = 112.13500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.657160470198, Press = 0.731630562569436 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8425.9391 -8425.9391 -8500.8994 -8500.8994 290.1044 290.1044 23699.381 23699.381 1908.9964 1908.9964 72000 -8424.1782 -8424.1782 -8499.7533 -8499.7533 292.48341 292.48341 23694.692 23694.692 2606.1385 2606.1385 Loop time of 77.9902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.664 hours/ns, 12.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.864 | 77.864 | 77.864 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.089557 | 0.089557 | 0.089557 | 0.0 | 0.11 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224292.0 ave 224292 max 224292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224292 Ave neighs/atom = 112.14600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.660900433767, Press = 1.3440017206255 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8424.1782 -8424.1782 -8499.7533 -8499.7533 292.48341 292.48341 23694.692 23694.692 2606.1385 2606.1385 73000 -8427.3971 -8427.3971 -8501.0537 -8501.0537 285.05852 285.05852 23706.628 23706.628 1310.2417 1310.2417 Loop time of 77.5918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.466 | 77.466 | 77.466 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089223 | 0.089223 | 0.089223 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.662984613872, Press = 2.73511825064117 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8427.3971 -8427.3971 -8501.0537 -8501.0537 285.05852 285.05852 23706.628 23706.628 1310.2417 1310.2417 74000 -8424.7989 -8424.7989 -8500.4102 -8500.4102 292.62377 292.62377 23740.807 23740.807 -937.53073 -937.53073 Loop time of 78.4487 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.791 hours/ns, 12.747 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 | 78.322 | 78.322 | 78.322 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090299 | 0.090299 | 0.090299 | 0.0 | 0.12 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224274.0 ave 224274 max 224274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224274 Ave neighs/atom = 112.13700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.641554192931, Press = 1.24087280529337 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8424.7989 -8424.7989 -8500.4102 -8500.4102 292.62377 292.62377 23740.807 23740.807 -937.53073 -937.53073 75000 -8429.0984 -8429.0984 -8503.4247 -8503.4247 287.6504 287.6504 23750.279 23750.279 -2132.8664 -2132.8664 Loop time of 77.1409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.428 hours/ns, 12.963 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.016 | 77.016 | 77.016 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025125 | 0.025125 | 0.025125 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088626 | 0.088626 | 0.088626 | 0.0 | 0.11 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224258.0 ave 224258 max 224258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224258 Ave neighs/atom = 112.12900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.638312640863, Press = 0.733193994082789 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8429.0984 -8429.0984 -8503.4247 -8503.4247 287.6504 287.6504 23750.279 23750.279 -2132.8664 -2132.8664 76000 -8424.0035 -8424.0035 -8499.3182 -8499.3182 291.47548 291.47548 23755.462 23755.462 -1646.5651 -1646.5651 Loop time of 91.2662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.947 ns/day, 25.352 hours/ns, 10.957 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.118 | 91.118 | 91.118 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090848 | 0.090848 | 0.090848 | 0.0 | 0.10 Other | | 0.03083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.615137010097, Press = 0.389935861906343 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8424.0035 -8424.0035 -8499.3182 -8499.3182 291.47548 291.47548 23755.462 23755.462 -1646.5651 -1646.5651 77000 -8424.4881 -8424.4881 -8501.1549 -8501.1549 296.70833 296.70833 23752.056 23752.056 -1695.6945 -1695.6945 Loop time of 108.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.236 hours/ns, 9.187 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.66 | 108.66 | 108.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224250.0 ave 224250 max 224250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224250 Ave neighs/atom = 112.12500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.622640710083, Press = -0.20678977556105 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8424.4881 -8424.4881 -8501.1549 -8501.1549 296.70833 296.70833 23752.056 23752.056 -1695.6945 -1695.6945 78000 -8424.8899 -8424.8899 -8500.3034 -8500.3034 291.85796 291.85796 23734.605 23734.605 -471.22855 -471.22855 Loop time of 110.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.569 hours/ns, 9.087 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.85 | 109.85 | 109.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046013 | 0.046013 | 0.046013 | 0.0 | 0.04 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.10 Other | | 0.04707 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.626803885444, Press = -0.606855111113558 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8424.8899 -8424.8899 -8500.3034 -8500.3034 291.85796 291.85796 23734.605 23734.605 -471.22855 -471.22855 79000 -8426.1935 -8426.1935 -8501.5493 -8501.5493 291.63471 291.63471 23699.572 23699.572 1937.5097 1937.5097 Loop time of 105.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.403 hours/ns, 9.447 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.65 | 105.65 | 105.65 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 0.02 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15927 | 0.15927 | 0.15927 | 0.0 | 0.15 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224248.0 ave 224248 max 224248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224248 Ave neighs/atom = 112.12400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684223159575, Press = -0.889721451483959 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8426.1935 -8426.1935 -8501.5493 -8501.5493 291.63471 291.63471 23699.572 23699.572 1937.5097 1937.5097 80000 -8423.6575 -8423.6575 -8500.9125 -8500.9125 298.98497 298.98497 23707.691 23707.691 1499.5711 1499.5711 Loop time of 103.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.717 hours/ns, 9.673 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.2 | 103.2 | 103.2 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045866 | 0.045866 | 0.045866 | 0.0 | 0.04 Output | 8.5e-05 | 8.5e-05 | 8.5e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.13 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680701578161, Press = 0.232262894449029 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8423.6575 -8423.6575 -8500.9125 -8500.9125 298.98497 298.98497 23707.691 23707.691 1499.5711 1499.5711 81000 -8428.2954 -8428.2954 -8503.1755 -8503.1755 289.79388 289.79388 23695.978 23695.978 1743.1517 1743.1517 Loop time of 107.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.912 hours/ns, 9.287 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.56 | 107.56 | 107.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.02 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.08982 | 0.08982 | 0.08982 | 0.0 | 0.08 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224222.0 ave 224222 max 224222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224222 Ave neighs/atom = 112.11100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683385737316, Press = 0.525590417827658 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8428.2954 -8428.2954 -8503.1755 -8503.1755 289.79388 289.79388 23695.978 23695.978 1743.1517 1743.1517 82000 -8424.558 -8424.558 -8499.4774 -8499.4774 289.94573 289.94573 23711.281 23711.281 1417.233 1417.233 Loop time of 111.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.776 ns/day, 30.932 hours/ns, 8.980 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.2 | 111.2 | 111.2 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04665 | 0.04665 | 0.04665 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091373 | 0.091373 | 0.091373 | 0.0 | 0.08 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684470299008, Press = 0.653079345856927 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8424.558 -8424.558 -8499.4774 -8499.4774 289.94573 289.94573 23711.281 23711.281 1417.233 1417.233 83000 -8422.4039 -8422.4039 -8500.3125 -8500.3125 301.51433 301.51433 23711.788 23711.788 1313.6707 1313.6707 Loop time of 106.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.591 hours/ns, 9.387 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.39 | 106.39 | 106.39 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 0.02 Output | 6.9e-05 | 6.9e-05 | 6.9e-05 | 0.0 | 0.00 Modify | 0.094699 | 0.094699 | 0.094699 | 0.0 | 0.09 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224300.0 ave 224300 max 224300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224300 Ave neighs/atom = 112.15000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692430006058, Press = 1.35781061530285 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8422.4039 -8422.4039 -8500.3125 -8500.3125 301.51433 301.51433 23711.788 23711.788 1313.6707 1313.6707 84000 -8423.7454 -8423.7454 -8499.4843 -8499.4843 293.11752 293.11752 23737.339 23737.339 -483.65295 -483.65295 Loop time of 107.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.960 hours/ns, 9.272 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.69 | 107.69 | 107.69 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10718 | 0.10718 | 0.10718 | 0.0 | 0.10 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710831947838, Press = 1.94158348985643 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8423.7454 -8423.7454 -8499.4843 -8499.4843 293.11752 293.11752 23737.339 23737.339 -483.65295 -483.65295 85000 -8426.3356 -8426.3356 -8503.2191 -8503.2191 297.54721 297.54721 23755.964 23755.964 -2363.8055 -2363.8055 Loop time of 110.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.783 hours/ns, 9.024 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.63 | 110.63 | 110.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 0.02 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.13 Other | | 0.01376 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.690378727069, Press = 1.26415796361967 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8426.3356 -8426.3356 -8503.2191 -8503.2191 297.54721 297.54721 23755.964 23755.964 -2363.8055 -2363.8055 86000 -8425.6055 -8425.6055 -8500.0715 -8500.0715 288.19138 288.19138 23760.334 23760.334 -2388.8742 -2388.8742 Loop time of 105.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.404 hours/ns, 9.447 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.72 | 105.72 | 105.72 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033434 | 0.033434 | 0.033434 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088982 | 0.088982 | 0.088982 | 0.0 | 0.08 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 112.10100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678547913583, Press = 0.755595635215103 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8425.6055 -8425.6055 -8500.0715 -8500.0715 288.19138 288.19138 23760.334 23760.334 -2388.8742 -2388.8742 87000 -8425.7757 -8425.7757 -8501.0376 -8501.0376 291.27155 291.27155 23750.229 23750.229 -1772.6693 -1772.6693 Loop time of 104.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.944 hours/ns, 9.597 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.06 | 104.06 | 104.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.098927 | 0.098927 | 0.098927 | 0.0 | 0.09 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677369266037, Press = 0.260838860677703 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8425.7757 -8425.7757 -8501.0376 -8501.0376 291.27155 291.27155 23750.229 23750.229 -1772.6693 -1772.6693 88000 -8425.3901 -8425.3901 -8503.5081 -8503.5081 302.32451 302.32451 23746.225 23746.225 -1845.4582 -1845.4582 Loop time of 101.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.223 hours/ns, 9.842 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.46 | 101.46 | 101.46 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025728 | 0.025728 | 0.025728 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.11 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212.0 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.10600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689691905545, Press = 0.0188521726566805 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8425.3901 -8425.3901 -8503.5081 -8503.5081 302.32451 302.32451 23746.225 23746.225 -1845.4582 -1845.4582 89000 -8424.4724 -8424.4724 -8501.5131 -8501.5131 298.1554 298.1554 23726.56 23726.56 -28.869682 -28.869682 Loop time of 101.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.179 hours/ns, 9.858 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 | 101.29 | 101.29 | 101.29 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689391990912, Press = -0.0185929323817775 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8424.4724 -8424.4724 -8501.5131 -8501.5131 298.1554 298.1554 23726.56 23726.56 -28.869682 -28.869682 90000 -8422.3552 -8422.3552 -8500.6768 -8500.6768 303.11275 303.11275 23722.212 23722.212 540.56594 540.56594 Loop time of 94.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.334 hours/ns, 10.548 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.635 | 94.635 | 94.635 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045829 | 0.045829 | 0.045829 | 0.0 | 0.05 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224264.0 ave 224264 max 224264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224264 Ave neighs/atom = 112.13200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714818145055, Press = 0.0731562105264107 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8422.3552 -8422.3552 -8500.6768 -8500.6768 303.11275 303.11275 23722.212 23722.212 540.56594 540.56594 91000 -8426.8393 -8426.8393 -8502.9244 -8502.9244 294.45742 294.45742 23711.098 23711.098 773.63779 773.63779 Loop time of 88.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.494 hours/ns, 11.341 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.027 | 88.027 | 88.027 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.13 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224260.0 ave 224260 max 224260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224260 Ave neighs/atom = 112.13000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.737457847756, Press = 0.370685660633524 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8426.8393 -8426.8393 -8502.9244 -8502.9244 294.45742 294.45742 23711.098 23711.098 773.63779 773.63779 92000 -8420.9707 -8420.9707 -8499.7801 -8499.7801 305.00039 305.00039 23721.641 23721.641 738.43827 738.43827 Loop time of 81.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.756 hours/ns, 12.207 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.795 | 81.795 | 81.795 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089499 | 0.089499 | 0.089499 | 0.0 | 0.11 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762920596929, Press = 0.481390666657569 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8420.9707 -8420.9707 -8499.7801 -8499.7801 305.00039 305.00039 23721.641 23721.641 738.43827 738.43827 93000 -8426.0997 -8426.0997 -8501.0749 -8501.0749 290.16148 290.16148 23700.374 23700.374 1922.6005 1922.6005 Loop time of 78.0854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.690 hours/ns, 12.806 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.959 | 77.959 | 77.959 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089583 | 0.089583 | 0.089583 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780983806748, Press = 0.805462885099483 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8426.0997 -8426.0997 -8501.0749 -8501.0749 290.16148 290.16148 23700.374 23700.374 1922.6005 1922.6005 94000 -8424.1537 -8424.1537 -8502.4119 -8502.4119 302.86749 302.86749 23721.973 23721.973 200.90402 200.90402 Loop time of 77.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.623 hours/ns, 12.846 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 | 77.718 | 77.718 | 77.718 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 0.03 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.089146 | 0.089146 | 0.089146 | 0.0 | 0.11 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810487931416, Press = 1.12193935145867 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8424.1537 -8424.1537 -8502.4119 -8502.4119 302.86749 302.86749 23721.973 23721.973 200.90402 200.90402 95000 -8429.1974 -8429.1974 -8500.2255 -8500.2255 274.88624 274.88624 23734.186 23734.186 -507.33715 -507.33715 Loop time of 78.399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.777 hours/ns, 12.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.272 | 78.272 | 78.272 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.12 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797050583643, Press = 1.25708817610066 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8429.1974 -8429.1974 -8500.2255 -8500.2255 274.88624 274.88624 23734.186 23734.186 -507.33715 -507.33715 96000 -8425.1734 -8425.1734 -8502.3867 -8502.3867 298.82318 298.82318 23759.687 23759.687 -2545.0057 -2545.0057 Loop time of 77.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.655 hours/ns, 12.827 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.832 | 77.832 | 77.832 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 0.03 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.089531 | 0.089531 | 0.089531 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809955459548, Press = 0.789173650100782 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8425.1734 -8425.1734 -8502.3867 -8502.3867 298.82318 298.82318 23759.687 23759.687 -2545.0057 -2545.0057 97000 -8425.6609 -8425.6609 -8501.5327 -8501.5327 293.63179 293.63179 23744.859 23744.859 -1451.6396 -1451.6396 Loop time of 77.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.666 hours/ns, 12.821 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.871 | 77.871 | 77.871 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.089124 | 0.089124 | 0.089124 | 0.0 | 0.11 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.09100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819903808854, Press = 0.465607623981768 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8425.6609 -8425.6609 -8501.5327 -8501.5327 293.63179 293.63179 23744.859 23744.859 -1451.6396 -1451.6396 98000 -8426.0838 -8426.0838 -8502.1573 -8502.1573 294.41234 294.41234 23735.331 23735.331 -848.75964 -848.75964 Loop time of 77.2578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.461 hours/ns, 12.944 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 | 77.134 | 77.134 | 77.134 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025341 | 0.025341 | 0.025341 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.088222 | 0.088222 | 0.088222 | 0.0 | 0.11 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857499136258, Press = 0.0213082675360513 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8426.0838 -8426.0838 -8502.1573 -8502.1573 294.41234 294.41234 23735.331 23735.331 -848.75964 -848.75964 99000 -8422.6417 -8422.6417 -8501.0748 -8501.0748 303.54391 303.54391 23736.035 23736.035 -533.08835 -533.08835 Loop time of 79.7202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.593 | 79.593 | 79.593 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.09015 | 0.09015 | 0.09015 | 0.0 | 0.11 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224232.0 ave 224232 max 224232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224232 Ave neighs/atom = 112.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873519012976, Press = -0.0433169068038943 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8422.6417 -8422.6417 -8501.0748 -8501.0748 303.54391 303.54391 23736.035 23736.035 -533.08835 -533.08835 100000 -8427.2028 -8427.2028 -8502.0001 -8502.0001 289.47323 289.47323 23716.179 23716.179 671.71013 671.71013 Loop time of 80.16 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.267 hours/ns, 12.475 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.03 | 80.03 | 80.03 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.09275 | 0.09275 | 0.09275 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244.0 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.12200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882885046358, Press = -0.0557404993566361 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8427.2028 -8427.2028 -8502.0001 -8502.0001 289.47323 289.47323 23716.179 23716.179 671.71013 671.71013 101000 -8427.1521 -8427.1521 -8501.8636 -8501.8636 289.1413 289.1413 23679.33 23679.33 3279.0157 3279.0157 Loop time of 79.0371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.955 hours/ns, 12.652 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.91 | 78.91 | 78.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.09064 | 0.09064 | 0.09064 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252.0 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.12600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901486483941, Press = -0.04571740570746 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8427.1521 -8427.1521 -8501.8636 -8501.8636 289.1413 289.1413 23679.33 23679.33 3279.0157 3279.0157 102000 -8427.5541 -8427.5541 -8501.3006 -8501.3006 285.40693 285.40693 23669.165 23669.165 3895.3515 3895.3515 Loop time of 79.0348 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.954 hours/ns, 12.653 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.907 | 78.907 | 78.907 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090537 | 0.090537 | 0.090537 | 0.0 | 0.11 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.11400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915179774403, Press = 0.481568316154963 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8427.5541 -8427.5541 -8501.3006 -8501.3006 285.40693 285.40693 23669.165 23669.165 3895.3515 3895.3515 103000 -8425.5276 -8425.5276 -8502.061 -8502.061 296.19212 296.19212 23697.832 23697.832 1920.8887 1920.8887 Loop time of 76.6575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.294 hours/ns, 13.045 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.532 | 76.532 | 76.532 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089427 | 0.089427 | 0.089427 | 0.0 | 0.12 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224318.0 ave 224318 max 224318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224318 Ave neighs/atom = 112.15900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918818378343, Press = 0.831819864601767 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8425.5276 -8425.5276 -8502.061 -8502.061 296.19212 296.19212 23697.832 23697.832 1920.8887 1920.8887 104000 -8427.6081 -8427.6081 -8504.383 -8504.383 297.12678 297.12678 23719.775 23719.775 -93.781458 -93.781458 Loop time of 77.1128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.420 hours/ns, 12.968 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.986 | 76.986 | 76.986 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026133 | 0.026133 | 0.026133 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090259 | 0.090259 | 0.090259 | 0.0 | 0.12 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224250.0 ave 224250 max 224250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224250 Ave neighs/atom = 112.12500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921137464594, Press = 0.722883190703312 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8427.6081 -8427.6081 -8504.383 -8504.383 297.12678 297.12678 23719.775 23719.775 -93.781458 -93.781458 105000 -8425.1822 -8425.1822 -8500.2331 -8500.2331 290.4546 290.4546 23736.801 23736.801 -589.82366 -589.82366 Loop time of 77.602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.556 hours/ns, 12.886 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 | 77.473 | 77.473 | 77.473 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 0.03 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.091099 | 0.091099 | 0.091099 | 0.0 | 0.12 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920562421012, Press = 0.561735633446594 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8425.1822 -8425.1822 -8500.2331 -8500.2331 290.4546 290.4546 23736.801 23736.801 -589.82366 -589.82366 106000 -8426.2799 -8426.2799 -8500.9977 -8500.9977 289.16549 289.16549 23750.076 23750.076 -1689.286 -1689.286 Loop time of 77.4311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.509 hours/ns, 12.915 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 | 77.303 | 77.303 | 77.303 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 0.03 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.090375 | 0.090375 | 0.090375 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904394400272, Press = 0.563155359122854 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8426.2799 -8426.2799 -8500.9977 -8500.9977 289.16549 289.16549 23750.076 23750.076 -1689.286 -1689.286 107000 -8425.7928 -8425.7928 -8502.0551 -8502.0551 295.14313 295.14313 23790.036 23790.036 -4581.1552 -4581.1552 Loop time of 77.4022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.501 hours/ns, 12.920 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.272 | 77.272 | 77.272 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.092585 | 0.092585 | 0.092585 | 0.0 | 0.12 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8943775374, Press = 0.487344936296857 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8425.7928 -8425.7928 -8502.0551 -8502.0551 295.14313 295.14313 23790.036 23790.036 -4581.1552 -4581.1552 108000 -8426.8454 -8426.8454 -8501.5919 -8501.5919 289.27655 289.27655 23761.31 23761.31 -2474.697 -2474.697 Loop time of 77.59 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 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 | 77.461 | 77.461 | 77.461 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026324 | 0.026324 | 0.026324 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.091535 | 0.091535 | 0.091535 | 0.0 | 0.12 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224198.0 ave 224198 max 224198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224198 Ave neighs/atom = 112.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880211028516, Press = 0.0209259438094048 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8426.8454 -8426.8454 -8501.5919 -8501.5919 289.27655 289.27655 23761.31 23761.31 -2474.697 -2474.697 109000 -8425.48 -8425.48 -8500.4431 -8500.4431 290.11487 290.11487 23734.399 23734.399 -448.99448 -448.99448 Loop time of 77.3993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.500 hours/ns, 12.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.27 | 77.27 | 77.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026877 | 0.026877 | 0.026877 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.091577 | 0.091577 | 0.091577 | 0.0 | 0.12 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886952518285, Press = 0.0304390144028936 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8425.48 -8425.48 -8500.4431 -8500.4431 290.11487 290.11487 23734.399 23734.399 -448.99448 -448.99448 110000 -8427.9679 -8427.9679 -8503.2481 -8503.2481 291.34196 291.34196 23715.196 23715.196 511.96563 511.96563 Loop time of 77.6362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.566 hours/ns, 12.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.508 | 77.508 | 77.508 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090637 | 0.090637 | 0.090637 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894128458123, Press = 0.00414667245451845 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8427.9679 -8427.9679 -8503.2481 -8503.2481 291.34196 291.34196 23715.196 23715.196 511.96563 511.96563 111000 -8420.7368 -8420.7368 -8498.5197 -8498.5197 301.02797 301.02797 23706.959 23706.959 2015.5798 2015.5798 Loop time of 77.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.497 hours/ns, 12.922 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 | 77.26 | 77.26 | 77.26 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.091707 | 0.091707 | 0.091707 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224240.0 ave 224240 max 224240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224240 Ave neighs/atom = 112.12000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919869838841, Press = 0.0133275281306132 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8420.7368 -8420.7368 -8498.5197 -8498.5197 301.02797 301.02797 23706.959 23706.959 2015.5798 2015.5798 112000 -8426.5567 -8426.5567 -8501.9021 -8501.9021 291.59453 291.59453 23693.605 23693.605 2131.6354 2131.6354 Loop time of 77.787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.111 ns/day, 21.608 hours/ns, 12.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.658 | 77.658 | 77.658 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.091455 | 0.091455 | 0.091455 | 0.0 | 0.12 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224342.0 ave 224342 max 224342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224342 Ave neighs/atom = 112.17100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937645590443, Press = 0.408481815641841 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8426.5567 -8426.5567 -8501.9021 -8501.9021 291.59453 291.59453 23693.605 23693.605 2131.6354 2131.6354 113000 -8425.2608 -8425.2608 -8501.1107 -8501.1107 293.54684 293.54684 23701.728 23701.728 1794.6587 1794.6587 Loop time of 77.6368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.566 hours/ns, 12.880 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.507 | 77.507 | 77.507 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026327 | 0.026327 | 0.026327 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.092671 | 0.092671 | 0.092671 | 0.0 | 0.12 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224290.0 ave 224290 max 224290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224290 Ave neighs/atom = 112.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937583873784, Press = 0.677865225379891 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8425.2608 -8425.2608 -8501.1107 -8501.1107 293.54684 293.54684 23701.728 23701.728 1794.6587 1794.6587 114000 -8426.9423 -8426.9423 -8501.4777 -8501.4777 288.45971 288.45971 23708.697 23708.697 1388.8565 1388.8565 Loop time of 77.783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.111 ns/day, 21.606 hours/ns, 12.856 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.654 | 77.654 | 77.654 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026437 | 0.026437 | 0.026437 | 0.0 | 0.03 Output | 0.0001694 | 0.0001694 | 0.0001694 | 0.0 | 0.00 Modify | 0.091172 | 0.091172 | 0.091172 | 0.0 | 0.12 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224296.0 ave 224296 max 224296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224296 Ave neighs/atom = 112.14800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952723936004, Press = 1.08949572644088 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8426.9423 -8426.9423 -8501.4777 -8501.4777 288.45971 288.45971 23708.697 23708.697 1388.8565 1388.8565 115000 -8421.8122 -8421.8122 -8501.5705 -8501.5705 308.67301 308.67301 23742.687 23742.687 -966.57079 -966.57079 Loop time of 77.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.620 hours/ns, 12.848 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.703 | 77.703 | 77.703 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026782 | 0.026782 | 0.026782 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.09155 | 0.09155 | 0.09155 | 0.0 | 0.12 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967063108879, Press = 0.812150751528722 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8421.8122 -8421.8122 -8501.5705 -8501.5705 308.67301 308.67301 23742.687 23742.687 -966.57079 -966.57079 116000 -8426.0404 -8426.0404 -8501.6602 -8501.6602 292.6567 292.6567 23733.163 23733.163 -469.83629 -469.83629 Loop time of 77.8073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.613 hours/ns, 12.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.679 | 77.679 | 77.679 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091061 | 0.091061 | 0.091061 | 0.0 | 0.12 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224222.0 ave 224222 max 224222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224222 Ave neighs/atom = 112.11100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982308017522, Press = 0.501834527589847 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8426.0404 -8426.0404 -8501.6602 -8501.6602 292.6567 292.6567 23733.163 23733.163 -469.83629 -469.83629 117000 -8423.6181 -8423.6181 -8499.466 -8499.466 293.53939 293.53939 23731.399 23731.399 76.729681 76.729681 Loop time of 78.3313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.759 hours/ns, 12.766 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 | 78.201 | 78.201 | 78.201 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026811 | 0.026811 | 0.026811 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.092149 | 0.092149 | 0.092149 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224216.0 ave 224216 max 224216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224216 Ave neighs/atom = 112.10800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003524353724, Press = 0.333024590883845 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8423.6181 -8423.6181 -8499.466 -8499.466 293.53939 293.53939 23731.399 23731.399 76.729681 76.729681 118000 -8426.3107 -8426.3107 -8501.6239 -8501.6239 291.46967 291.46967 23730.512 23730.512 -290.01183 -290.01183 Loop time of 77.7012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.571 | 77.571 | 77.571 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.091106 | 0.091106 | 0.091106 | 0.0 | 0.12 Other | | 0.01198 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224264.0 ave 224264 max 224264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224264 Ave neighs/atom = 112.13200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00723245882, Press = 0.311439993434832 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8426.3107 -8426.3107 -8501.6239 -8501.6239 291.46967 291.46967 23730.512 23730.512 -290.01183 -290.01183 119000 -8422.7763 -8422.7763 -8499.8182 -8499.8182 298.15997 298.15997 23745.583 23745.583 -981.13928 -981.13928 Loop time of 77.6546 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.571 hours/ns, 12.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.525 | 77.525 | 77.525 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092131 | 0.092131 | 0.092131 | 0.0 | 0.12 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 23725.84966507 LAMMPS calculation completed