LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.42545 5.42545 5.42545 Created orthogonal box = (0 0 0) to (54.2545 54.2545 54.2545) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000846863 secs Reading potential file ./SM_435704953434_000-files/b'SiC.edip' with DATE: 2017-05-16 Initial system volume: 159701.089502955 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 = 4.94159 ghost atom cutoff = 4.94159 binsize = 2.47079, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair edip/multi, perpetual attributes: full, newton on 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36874.684 -36874.684 -37177.787 -37177.787 293.15 293.15 159701.09 159701.09 2027.2155 2027.2155 1000 -36542.352 -36542.352 -36859.633 -36859.633 306.86208 306.86208 159917.22 159917.22 -82.780929 -82.780929 Loop time of 29.9172 on 1 procs for 1000 steps with 8000 atoms Performance: 2.888 ns/day, 8.310 hours/ns, 33.426 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.148 | 29.148 | 29.148 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087105 | 0.087105 | 0.087105 | 0.0 | 0.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.56454 | 0.56454 | 0.56454 | 0.0 | 1.89 Other | | 0.1177 | | | 0.39 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36542.352 -36542.352 -36859.633 -36859.633 306.86208 306.86208 159917.22 159917.22 -82.780929 -82.780929 2000 -36574.957 -36574.957 -36873.307 -36873.307 288.55341 288.55341 159954.89 159954.89 -299.44534 -299.44534 Loop time of 34.6662 on 1 procs for 1000 steps with 8000 atoms Performance: 2.492 ns/day, 9.629 hours/ns, 28.847 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.655 | 33.655 | 33.655 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085424 | 0.085424 | 0.085424 | 0.0 | 0.25 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.80798 | 0.80798 | 0.80798 | 0.0 | 2.33 Other | | 0.1178 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36533.473 -36533.473 -36853.623 -36853.623 309.63679 309.63679 159869.19 159869.19 305.45975 305.45975 3000 -36518.1 -36518.1 -36839.894 -36839.894 311.22724 311.22724 159900.36 159900.36 118.72554 118.72554 Loop time of 32.1943 on 1 procs for 1000 steps with 8000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.061 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.522 | 31.522 | 31.522 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081252 | 0.081252 | 0.081252 | 0.0 | 0.25 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.55446 | 0.55446 | 0.55446 | 0.0 | 1.72 Other | | 0.03671 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36518.1 -36518.1 -36839.894 -36839.894 311.22724 311.22724 159900.36 159900.36 118.72554 118.72554 4000 -36523.606 -36523.606 -36850.217 -36850.217 315.88694 315.88694 159872.88 159872.88 403.89364 403.89364 Loop time of 33.5492 on 1 procs for 1000 steps with 8000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.807 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.829 | 32.829 | 32.829 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.57779 | 0.57779 | 0.57779 | 0.0 | 1.72 Other | | 0.03706 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36523.606 -36523.606 -36850.217 -36850.217 315.88694 315.88694 159872.88 159872.88 403.89364 403.89364 5000 -36521.557 -36521.557 -36845.535 -36845.535 313.34006 313.34006 159888.18 159888.18 321.09378 321.09378 Loop time of 33.0357 on 1 procs for 1000 steps with 8000 atoms Performance: 2.615 ns/day, 9.177 hours/ns, 30.270 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.262 | 32.262 | 32.262 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.61018 | 0.61018 | 0.61018 | 0.0 | 1.85 Other | | 0.05763 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.709671635608, Press = 351.175912488001 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36521.557 -36521.557 -36845.535 -36845.535 313.34006 313.34006 159888.18 159888.18 321.09378 321.09378 6000 -36520.195 -36520.195 -36844.052 -36844.052 313.22184 313.22184 159912.68 159912.68 197.40731 197.40731 Loop time of 34.9328 on 1 procs for 1000 steps with 8000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.626 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.207 | 34.207 | 34.207 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085548 | 0.085548 | 0.085548 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60369 | 0.60369 | 0.60369 | 0.0 | 1.73 Other | | 0.03695 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775892830385, Press = 31.2840355111883 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36520.195 -36520.195 -36844.052 -36844.052 313.22184 313.22184 159912.68 159912.68 197.40731 197.40731 7000 -36527.321 -36527.321 -36846.277 -36846.277 308.48269 308.48269 160087.24 160087.24 -1004.4418 -1004.4418 Loop time of 34.0495 on 1 procs for 1000 steps with 8000 atoms Performance: 2.537 ns/day, 9.458 hours/ns, 29.369 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.398 | 33.398 | 33.398 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065461 | 0.065461 | 0.065461 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50992 | 0.50992 | 0.50992 | 0.0 | 1.50 Other | | 0.07653 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218547150361, Press = 13.6601485888907 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36569.78 -36569.78 -36871.156 -36871.156 291.47928 291.47928 159858.14 159858.14 389.18056 389.18056 8000 -36561.046 -36561.046 -36865.079 -36865.079 294.05016 294.05016 160109.54 160109.54 -1240.4839 -1240.4839 Loop time of 30.5486 on 1 procs for 1000 steps with 8000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.735 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.045 | 30.045 | 30.045 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045314 | 0.045314 | 0.045314 | 0.0 | 0.15 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.4012 | 0.4012 | 0.4012 | 0.0 | 1.31 Other | | 0.05664 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178870809121, Press = 5.16076328133502 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36561.046 -36561.046 -36865.079 -36865.079 294.05016 294.05016 160109.54 160109.54 -1240.4839 -1240.4839 9000 -36567.262 -36567.262 -36871.805 -36871.805 294.54344 294.54344 159921.37 159921.37 38.299153 38.299153 Loop time of 30.3735 on 1 procs for 1000 steps with 8000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.923 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.774 | 29.774 | 29.774 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075823 | 0.075823 | 0.075823 | 0.0 | 0.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.46669 | 0.46669 | 0.46669 | 0.0 | 1.54 Other | | 0.05727 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.152127029902, Press = -1.91175146168772 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36567.262 -36567.262 -36871.805 -36871.805 294.54344 294.54344 159921.37 159921.37 38.299153 38.299153 10000 -36560.834 -36560.834 -36863.489 9 -36842.479 313.82606 313.82606 159942.45 159942.45 24.493815 24.493815 Loop time of 29.1596 on 1 procs for 1000 steps with 8000 atoms Performance: 2.963 ns/day, 8.100 hours/ns, 34.294 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.494 | 28.494 | 28.494 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080836 | 0.080836 | 0.080836 | 0.0 | 0.28 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.52661 | 0.52661 | 0.52661 | 0.0 | 1.81 Other | | 0.05806 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163973515783, Press = 2.00397007350037 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36517.998 -36517.998 -36842.479 -36842.479 313.82606 313.82606 159942.45 159942.45 24.493815 24.493815 11000 -36519.122 -36519.122 -36849.859 -36849.859 319.87638 319.87638 159930.77 159930.77 114.54724 114.54724 Loop time of 33.6939 on 1 procs for 1000 steps with 8000 atoms Performance: 2.564 ns/day, 9.359 hours/ns, 29.679 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.743 | 32.743 | 32.743 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10123 | 0.10123 | 0.10123 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.7912 | 0.7912 | 0.7912 | 0.0 | 2.35 Other | | 0.05851 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109190698763, Press = 1.99523744501828 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36519.122 -36519.122 -36849.859 -36849.859 319.87638 319.87638 159930.77 159930.77 114.54724 114.54724 12000 -36520.067 -36520.067 -36840.389 -36840.389 309.80399 309.80399 159877.47 159877.47 385.15984 385.15984 Loop time of 33.6598 on 1 procs for 1000 steps with 8000 atoms Performance: 2.567 ns/day, 9.350 hours/ns, 29.709 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.828 | 32.828 | 32.828 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.32 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.6469 | 0.6469 | 0.6469 | 0.0 | 1.92 Other | | 0.07818 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165468515885, Press = 1.41453768830139 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36520.067 -36520.067 -36840.389 -36840.389 309.80399 309.80399 159877.47 159877.47 385.15984 385.15984 13000 -36525.379 -36525.379 -36847.876 -36847.876 311.90744 311.90744 159829.71 159829.71 630.27049 630.27049 Loop time of 32.9563 on 1 procs for 1000 steps with 8000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.343 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.245 | 32.245 | 32.245 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086538 | 0.086538 | 0.086538 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.56716 | 0.56716 | 0.56716 | 0.0 | 1.72 Other | | 0.0578 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040816712228, Press = 2.9366206597823 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36525.379 -36525.379 -36847.876 -36847.876 311.90744 311.90744 159829.71 159829.71 630.27049 630.27049 14000 -36518.868 -36518.868 -36851.915 -36851.915 322.11023 322.11023 159877.11 159877.11 352.84813 352.84813 Loop time of 33.374 on 1 procs for 1000 steps with 8000 atoms Performance: 2.589 ns/day, 9.271 hours/ns, 29.963 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.62 | 32.62 | 32.62 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086841 | 0.086841 | 0.086841 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.62865 | 0.62865 | 0.62865 | 0.0 | 1.88 Other | | 0.03854 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069614620788, Press = 2.79451350315907 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36518.868 -36518.868 -36851.915 -36851.915 322.11023 322.11023 159877.11 159877.11 352.84813 352.84813 15000 -36528.618 -36528.618 -36847.997 -36847.997 308.89127 308.89127 159889.82 159889.82 222.27294 222.27294 Loop time of 32.8712 on 1 procs for 1000 steps with 8000 atoms Performance: 2.628 ns/day, 9.131 hours/ns, 30.422 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.221 | 32.221 | 32.221 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086457 | 0.086457 | 0.086457 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5066 | 0.5066 | 0.5066 | 0.0 | 1.54 Other | | 0.05723 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992850077003, Press = 3.80404576347489 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36528.618 -36528.618 -36847.997 -36847.997 308.89127 308.89127 159889.82 159889.82 222.27294 222.27294 16000 -36526.301 -36526.301 -36849.269 -36849.269 312.36297 312.36297 159995.55 159995.55 -471.02311 -471.02311 Loop time of 30.585 on 1 procs for 1000 steps with 8000 atoms Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.754 | 29.754 | 29.754 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045933 | 0.045933 | 0.045933 | 0.0 | 0.15 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.66718 | 0.66718 | 0.66718 | 0.0 | 2.18 Other | | 0.1176 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916146541865, Press = 4.85059823873049 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36526.301 -36526.301 -36849.269 -36849.269 312.36297 312.36297 159995.55 159995.55 -471.02311 -471.02311 17000 -36526.54 -36526.54 -36854.453 -36854.453 317.14503 317.14503 159996.65 159996.65 -351.35447 -351.35447 Loop time of 38.7941 on 1 procs for 1000 steps with 8000 atoms Performance: 2.227 ns/day, 10.776 hours/ns, 25.777 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.926 | 37.926 | 37.926 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088214 | 0.088214 | 0.088214 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.72029 | 0.72029 | 0.72029 | 0.0 | 1.86 Other | | 0.05989 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.982342757076, Press = 2.34342088076738 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36526.54 -36526.54 -36854.453 -36854.453 317.14503 317.14503 159996.65 159996.65 -351.35447 -351.35447 18000 -36518.842 -36518.842 -36845.111 -36845.111 315.55555 315.55555 159980.62 159980.62 -270.64912 -270.64912 Loop time of 38.6366 on 1 procs for 1000 steps with 8000 atoms Performance: 2.236 ns/day, 10.732 hours/ns, 25.882 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.766 | 37.766 | 37.766 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068701 | 0.068701 | 0.068701 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.67161 | 0.67161 | 0.67161 | 0.0 | 1.74 Other | | 0.1304 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98100041716, Press = 1.34003193547217 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36518.842 -36518.842 -36845.111 -36845.111 315.55555 315.55555 159980.62 159980.62 -270.64912 -270.64912 19000 -36525.115 -36525.115 -36848.757 -36848.757 313.01429 313.01429 159965.74 159965.74 -162.91474 -162.91474 Loop time of 35.5614 on 1 procs for 1000 steps with 8000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.120 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.678 | 34.678 | 34.678 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067719 | 0.067719 | 0.067719 | 0.0 | 0.19 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.7574 | 0.7574 | 0.7574 | 0.0 | 2.13 Other | | 0.05854 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037772801755, Press = 1.03292826331232 Sng up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36564.534 -36564.534 -36870.238 -36870.238 295.66573 295.66573 159845.29 159845.29 492.3721 492.3721 20000 -36570.602 -36570.602 -36870.803 -36870.803 290.34319 290.34319 160047.35 160047.35 -873.79915 -873.79915 Loop time of 37.0654 on 1 procs for 1000 steps with 8000 atoms Performance: 2.331 ns/day, 10.296 hours/ns, 26.979 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.79253 | 0.79253 | 0.79253 | 0.0 | 2.14 Other | | 0.03912 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218537538742, Press = 1.05339627856278 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36570.602 -36570.602 -36870.803 -36870.803 290.34319 290.34319 160047.35 160047.35 -873.79915 -873.79915 21000 -36566.307 -36566.307 -36869.721 -36869.721 293.4508 293.4508 159922.84 159922.84 1.1107389 1.1107389 Loop time of 35.1556 on 1 procs for 1000 steps with 8000 atoms Performance: 2.458 ns/day, 9.765 hours/ns, 28.445 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.167 | 34.167 | 34.167 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09051 | 0.09051 | 0.09051 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.83811 | 0.83811 | 0.83811 | 0.0 | 2.38 Other | | 0.06033 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 159918.645720456 LAMMPS calculation completed