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 = 5.5804867 5.5804867 5.5804867 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.804867 55.804867 55.804867) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 173786.579609503 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7229.1439 -7229.1439 -7360 -7360 253.15 253.15 173786.58 173786.58 804.25939 804.25939 1000 -7105.5705 -7105.5705 -7240.3862 -7240.3862 260.80997 260.80997 177146.09 177146.09 183.54212 183.54212 Loop time of 68.2993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.972 hours/ns, 14.641 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.89 | 67.89 | 67.89 | 0.0 | 99.40 Neigh | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.15 Comm | 0.050602 | 0.050602 | 0.050602 | 0.0 | 0.07 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.23728 | 0.23728 | 0.23728 | 0.0 | 0.35 Other | | 0.01679 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 196226.0 ave 196226 max 196226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196226 Ave neighs/atom = 49.056500 Neighbor list builds = 7 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) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7105.5705 -7105.5705 -7240.3862 -7240.3862 260.80997 260.80997 177146.09 177146.09 183.54212 183.54212 2000 -7108.4315 -7108.4315 -7239.842 -7239.842 254.22266 254.22266 177308.85 177308.85 20.898619 20.898619 Loop time of 74.3487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.652 hours/ns, 13.450 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.903 | 73.903 | 73.903 | 0.0 | 99.40 Neigh | 0.073609 | 0.073609 | 0.073609 | 0.0 | 0.10 Comm | 0.027169 | 0.027169 | 0.027169 | 0.0 | 0.04 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.31733 | 0.31733 | 0.31733 | 0.0 | 0.43 Other | | 0.02728 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Hisogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195686.0 ave 195686 max 195686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195686 Ave neighs/atom = 48.921500 Neighbor list builds = 9 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) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7050.8347 -7050.8347 -7209.6261 -7209.6261 307.19281 307.19281 178138.22 178138.22 -19.835309 -19.835309 3000 -7057.7265 -7057.7265 -7212.7393 -7212.7393 299.88281 299.88281 177871.48 177871.48 179.49079 179.49079 Loop time of 63.2428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.567 hours/ns, 15.812 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.891 | 62.891 | 62.891 | 0.0 | 99.44 Neigh | 0.068306 | 0.068306 | 0.068306 | 0.0 | 0.11 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 0.04 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.23998 | 0.23998 | 0.23998 | 0.0 | 0.38 Other | | 0.01657 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 196030.0 ave 196030 max 196030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196030 Ave neighs/atom = 49.007500 Neighbor list builds = 9 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) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7057.7265 -7057.7265 -7212.7393 -7212.7393 299.88281 299.88281 177871.48 177871.48 179.49079 179.49079 4000 -7044.9643 -7044.9643 -7211.0757 -7211.0757 321.35394 321.35394 178202.46 178202.46 -53.277059 -53.277059 Loop time of 65.0874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.080 hours/ns, 15.364 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.698 | 64.698 | 64.698 | 0.0 | 99.40 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.17 Comm | 0.04741 | 0.04741 | 0.04741 | 0.0 | 0.07 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.21692 | 0.21692 | 0.21692 | 0.0 | 0.33 Other | | 0.01691 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195570.0 ave 195570 max 195570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195570 Ave neighs/atom = 48.892500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7044.9643 -7044.9643 -7211.0757 -7211.0757 321.35394 321.35394 178202.46 178202.46 -53.277059 -53.277059 5000 -7054.1359 -7054.1359 -7221.1719 -7221.1719 323.14246 323.14246 177945.55 177945.55 -10.604505 -10.604505 Loop time of 64.5611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.934 hours/ns, 15.489 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.08 | 64.08 | 64.08 | 0.0 | 99.25 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 0.21 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.30216 | 0.30216 | 0.30216 | 0.0 | 0.47 Other | | 0.01697 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 195902.0 ave 195902 max 195902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195902 Ave neighs/atom = 48.975500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 311.397161694004, Press = 41.0759922268287 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7054.1359 -7054.1359 -7221.1719 -7221.1719 323.14246 323.14246 177945.55 177945.55 -10.604505 -10.604505 6000 -7048.1403 -7048.1403 -7212.9155 -7212.9155 318.76875 318.76875 178287.76 178287.76 -198.4757 -198.4757 Loop time of 65.2059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.113 hours/ns, 15.336 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.866 | 64.866 | 64.866 | 0.0 | 99.48 Neigh | 0.071503 | 0.071503 | 0.071503 | 0.0 | 0.11 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20432 | 0.20432 | 0.20432 | 0.0 | 0.31 Other | | 0.03681 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195242.0 ave 195242 max 195242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195242 Ave neighs/atom = 48.810500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.741944128376, Press = -0.78792069860199 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7048.1403 -7048.1403 -7212.9155 -7212.9155 318.76875 318.76875 178287.76 178287.76 -198.4757 -198.4757 7000 -7052.0633 -7052.0633 -7212.9329 -7212.9329 311.21311 311.21311 177975.92 177975.92 64.150149 64.150149 Loop time of 63.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.525 hours/ns, 15.850 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.687 | 62.687 | 62.687 | 0.0 | 99.36 Neigh | 0.095712 | 0.095712 | 0.095712 | 0.0 | 0.15 Comm | 0.046862 | 0.046862 | 0.046862 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.38 Other | | 0.01686 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 196244.0 ave 196244 max 196244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196244 Ave neighs/atom = 49.061000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.903952446731, Press = 9.51283319352967 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7052.0633 -7052.0633 -7212.9329 -7212.9329 311.21311 311.21311 177975.92 177975.92 64.150149 64.150149 8000 -7048.02 -7048.02 -7213.1271 -7213.1271 319.41084 319.41084 177652.41 177652.41 422.18553 422.18553 Loop time of 62.102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.251 hours/ns, 16.103 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.702 | 61.702 | 61.702 | 0.0 | 99.36 Neigh | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.20 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22429 | 0.22429 | 0.22429 | 0.0 | 0.36 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195916.0 ave 195916 max 195916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195916 Ave neighs/atom = 48.979000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.255278973212, Press = -2.11507814179432 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7048.02 -7048.02 -7213.1271 -7213.1271 319.41084 319.41084 177652.41 177652.41 422.18553 422.18553 9000 -7052.8912 -7052.8912 -7215.0299 -7215.0299 313.66849 313.66849 178345.4 178345.4 -324.09343 -324.09343 Loop time of 58.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.315 hours/ns, 17.025 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.358 | 58.358 | 58.358 | 0.0 | 99.36 Neigh | 0.071775 | 0.071775 | 0.071775 | 0.0 | 0.12 Comm | 0.027252 | 0.027252 | 0.027252 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26163 | 0.26163 | 0.26163 | 0.0 | 0.45 Other | | 0.01669 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 195606.0 ave 195606 max 195606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195606 Ave neighs/atom = 48.901500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.791212548791, Press = -0.0178208134558175 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7052.8912 -7052.8912 -7215.0299 -7215.0299 313.66849 313.66849 178345.4 178345.4 -324.09343 -324.09343 10000 -7059.5813 -7059.5813 -7218.6189 -7218.6189 307.66907 307.66907 177870.76 177870.76 64.405156 64.405156 Loop time of 61.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.023 hours/ns, 16.318 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.831 | 60.831 | 60.831 | 0.0 | 99.26 Neigh | 0.077626 | 0.077626 | 0.077626 | 0.0 | 0.13 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 0.54 Other | | 0.01659 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 195946.0 ave 195946 max 195946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195946 Ave neighs/atom = 48.986500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.7722471816, Press = 2.22057901224043 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7059.5813 -7059.5813 -7218.6189 -7218.6189 307.66907 307.66907 177870.76 177870.76 64.405156 64.405156 11000 -7049.7842 -7049.7842 -7214.9885 -7214.9885 319.59892 319.59892 178020.75 178020.75 24.963951 24.963951 Loop time of 59.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.542 hours/ns, 16.793 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.12 | 59.12 | 59.12 | 0.0 | 99.28 Neigh | 0.081737 | 0.081737 | 0.081737 | 0.0 | 0.14 Comm | 0.047076 | 0.047076 | 0.047076 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24491 | 0.24491 | 0.24491 | 0.0 | 0.41 Other | | 0.05691 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 195510.0 ave 195510 max 195510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195510 Ave neighs/atom = 48.877500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.621691284444, Press = 0.237434161267415 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7049.7842 -7049.7842 -7214.9885 -7214.9885 319.59892 319.59892 178020.75 178020.75 24.963951 24.963951 12000 -7050.22 -7050.22 -7213.7637 -7213.7637 316.38644 316.38644 178123.52 178123.52 -71.390439 -71.390439 Loop time of 61.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.005 hours/ns, 16.335 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.84 | 60.84 | 60.84 | 0.0 | 99.38 Neigh | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.18 Comm | 0.047259 | 0.047259 | 0.047259 | 0.0 | 0.08 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.20236 | 0.20236 | 0.20236 | 0.0 | 0.33 Other | | 0.01687 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195604.0 ave 195604 max 195604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195604 Ave neighs/atom = 48.901000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.828984921529, Press = 0.601767265852042 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7050.22 -7050.22 -7213.7637 -7213.7637 316.38644 316.38644 178123.52 178123.52 -71.390439 -71.390439 13000 -7053.0683 -7053.0683 -7214.7948 -7214.7948 312.87076 312.87076 178128.39 178128.39 -74.536431 -74.536431 Loop time of 55.5467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.430 hours/ns, 18.003 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.156 | 55.156 | 55.156 | 0.0 | 99.30 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.19 Comm | 0.047486 | 0.047486 | 0.047486 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.20216 | 0.20216 | 0.20216 | 0.0 | 0.36 Other | | 0.03677 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 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: 195722.0 ave 195722 max 195722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195722 Ave neighs/atom = 48.930500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.613836220654, Press = 0.176762832256679 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7053.0683 -7053.0683 -7214.7948 -7214.7948 312.87076 312.87076 178128.39 178128.39 -74.536431 -74.536431 14000 -7048.2569 -7048.2569 -7213.2476 -7213.2476 319.18556 319.18556 178314.44 178314.44 -224.70681 -224.70681 Loop time of 56.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.585 hours/ns, 17.823 timesteps/s 77.3% 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.751 | 57.751 | 57.751 | 0.0 | 99.35 Neigh | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.17 Comm | 0.028057 | 0.028057 | 0.028057 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.23257 | 0.23257 | 0.23257 | 0.0 | 0.40 Other | | 0.01695 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 194740.0 ave 194740 max 194740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194740 Ave neighs/atom = 48.685000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.40301626366, Press = -1.975716312086 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7029.674 -7029.674 -7203.8056 -7203.8056 336.86946 336.86946 178511.17 178511.17 -178.38029 -178.38029 15000 -7034.2763 -7034.2763 -7205.7294 -7205.7294 331.6878 331.6878 178291.03 178291.03 -0.70983592 -0.70983592 Loop time of 56.3127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.642 hours/ns, 17.758 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.909 | 55.909 | 55.909 | 0.0 | 99.28 Neigh | 0.095036 | 0.095036 | 0.095036 | 0.0 | 0.17 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26306 | 0.26306 | 0.26306 | 0.0 | 0.47 Other | | 0.01724 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195704.0 ave 195704 max 195704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195704 Ave neighs/atom = 48.926000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.307251490005, Press = 1.50647197497001 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7034.2763 -7034.2763 -7205.7294 -7205.7294 331.6878 331.6878 178291.03 178291.03 -0.70983592 -0.70983592 16000 -7032.214 -7032.214 -7204.8689 -7204.8689 334.01279 334.01279 178290.89 178290.89 5.0952652 5.0952652 Loop time of 74.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.615 hours/ns, 13.475 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.66 | 73.66 | 73.66 | 0.0 | 99.25 Neigh | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.21 Comm | 0.047953 | 0.047953 | 0.047953 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.33398 | 0.33398 | 0.33398 | 0.0 | 0.45 Other |0.03728 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 196940.0 ave 196940 max 196940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196940 Ave neighs/atom = 49.235000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.502790372855, Press = 1.50711581382775 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7093.0852 -7093.0852 -7233.9206 -7233.9206 272.45549 272.45549 177373.02 177373.02 136.60531 136.60531 17000 -7088.2416 -7088.2416 -7229.3081 -7229.3081 272.90277 272.90277 177256.03 177256.03 346.79569 346.79569 Loop time of 70.172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.492 hours/ns, 14.251 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.774 | 69.774 | 69.774 | 0.0 | 99.43 Neigh | 0.08565 | 0.08565 | 0.08565 | 0.0 | 0.12 Comm | 0.047364 | 0.047364 | 0.047364 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24824 | 0.24824 | 0.24824 | 0.0 | 0.35 Other | | 0.01679 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 196390.0 ave 196390 max 196390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196390 Ave neighs/atom = 49.097500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.466493709553, Press = 1.11812382404059 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7088.2416 -7088.2416 -7229.3081 -7229.3081 272.90277 272.90277 177256.03 177256.03 346.79569 346.79569 18000 -7090.1929 -7090.1929 -7230.6457 -7230.6457 271.71536 271.71536 177279.29 177279.29 308.48539 308.48539 Loop time of 73.4238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.396 hours/ns, 13.620 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.94 | 72.94 | 72.94 | 0.0 | 99.34 Neigh | 0.1314 | 0.1314 | 0.1314 | 0.0 | 0.18 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.28801 | 0.28801 | 0.28801 | 0.0 | 0.39 Other | | 0.03696 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 197074.0 ave 197074 max 197074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197074 Ave neighs/atom = 49.268500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.509689211158, Press = 0.515881562930426 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7090.1929 -7090.1929 -7230.6457 -7230.6457 271.71536 271.71536 177279.29 177279.29 308.48539 308.48539 19000 -7091.4788 -7091.4788 -7231.2737 -7231.2737 270.44286 270.44286 177413.57 177413.57 138.05378 138.05378 Loop time of 70.6239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.618 hours/ns, 14.160 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.158 | 70.158 | 70.158 | 0.0 | 99.34 Neigh | 0.066792 | 0.066792 | 0.066792 | 0.0 | 0.09 Comm | 0.067547 | 0.067547 | 0.067547 | 0.0 | 0.10 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.25455 | 0.25455 | 0.25455 | 0.0 | 0.36 Other | | 0.07692 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 196508.0 ave 196508 max 196508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196508 Ave neighs/atom = 49.127000 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.417508003937, Press = 0.268467402187815 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7091.4788 -7091.4788 -7231.2737 -7231.2737 270.44286 270.44286 177413.57 177413.57 138.05378 138.05378 20000 -7089.7506 -7089.7506 -7232.3194 -7232.3194 275.809 275.809 177558.55 177558.55 8.7852127 8.7852127 Loop time of 67.7809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.828 hours/ns, 14.753 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.307 | 67.307 | 67.307 | 0.0 | 99.30 Neigh | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.19 Comm | 0.067599 | 0.067599 | 0.067599 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21216 | 0.21216 | 0.21216 | 0.0 | 0.31 Other | | 0.06833 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 196652.0 ave 196652 max 196652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196652 Ave neighs/atom = 49.163000 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.507223328923, Press = 0.31553325625622 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7089.7506 -7089.7506 -7232.3194 -7232.3194 275.809 275.809 177558.55 177558.55 8.7852127 8.7852127 21000 -7092.8065 -7092.8065 -7229.5488 -7229.5488 264.53734 264.53734 177595.48 177595.48 -14.515199 -14.515199 Loop time of 73.4289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.397 hours/ns, 13.619 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.893 | 72.893 | 72.893 | 0.0 | 99.27 Neigh | 0.097559 | 0.097559 | 0.097559 | 0.0 | 0.13 Comm | 0.067401 | 0.067401 | 0.067401 | 0.0 | 0.09 Output | 6.23e-05 | 6.23e-05 | 6.23e-05 | 0.0 | 0.00 Modify | 0.33375 | 0.33375 | 0.33375 | 0.0 | 0.45 Other | | 0.03737 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 196944.0 ave 196944 max 196944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196944 Ave neighs/atom = 49.236000 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.40620093824, Press = 0.53365494925546 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7092.8065 -7092.8065 -7229.5488 -7229.5488 264.53734 264.53734 177595.48 177595.48 -14.515199 -14.515199 22000 -7089.9291 -7089.9291 -7231.7916 -7231.7916 274.44256 274.44256 177562.59 177562.59 -15.153417 -15.153417 Loop time of 65.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.254 hours/ns, 15.218 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.33 | 65.33 | 65.33 | 0.0 | 99.42 Neigh | 0.07826 | 0.07826 | 0.07826 | 0.0 | 0.12 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.24181 | 0.24181 | 0.24181 | 0.0 | 0.37 Other | | 0.03667 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 196524.0 ave 196524 max 196524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196524 Ave neighs/atom = 49.131000 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.419324441555, Press = 0.382409173605472 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7089.9291 -7089.9291 -7231.7916 -7231.7916 274.44256 274.44256 177562.59 177562.59 -15.153417 -15.153417 23000 -7088.7806 -7088.7806 -7231.902 -7231.902 276.87812 276.87812 177539.85 177539.85 16.227374 16.227374 Loop time of 68.0614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.906 hours/ns, 14.693 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.682 | 67.682 | 67.682 | 0.0 | 99.44 Neigh | 0.13565 | 0.13565 | 0.13565 | 0.0 | 0.20 Comm | 0.027489 | 0.027489 | 0.027489 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19675 | 0.19675 | 0.19675 | 0.0 | 0.29 Other | | 0.01933 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 196592.0 ave 196592 max 196592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196592 Ave neighs/atom = 49.148000 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.434681510336, Press = 0.457233675834351 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7088.7806 -7088.7806 -7231.902 -7231.902 276.87812 276.87812 177539.85 177539.85 16.227374 16.227374 24000 -7090.6874 -7090.6874 -7233.2423 -7233.2423 275.78207 275.78207 177519.09 177519.09 8.5036708 8.5036708 Loop time of 65.4639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.184 hours/ns, 15.276 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.956 | 64.956 | 64.956 | 0.0 | 99.22 Neigh | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.15 Comm | 0.068023 | 0.068023 | 0.068023 | 0.0 | 0.10 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.30214 | 0.30214 | 0.30214 | 0.0 | 0.46 Other | | 0.0369 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 196856.0 ave 196856 max 196856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196856 Ave neighs/atom = 49.214000 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.33651439267, Press = 0.229601550838475 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7090.6874 -7090.6874 -7233.2423 -7233.2423 275.78207 275.78207 177519.09 177519.09 8.5036708 8.5036708 25000 -7093.8098 -7093.8098 -7233.0513 -7233.0513 269.37208 269.37208 177586.77 177586.77 -66.614233 -66.614233 Loop time of 71.4863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.102 | 71.102 | 71.102 | 0.0 | 99.46 Neigh | 0.057275 | 0.057275 | 0.057275 | 0.0 | 0.08 Comm | 0.027193 | 0.027193 | 0.027193 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.2825 | 0.2825 | 0.2825 | 0.0 | 0.40 Other | | 0.01686 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 196728.0Nghs: 195786.0 ave 195786 max 195786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195786 Ave neighs/atom = 48.946500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.518133315896, Press = 0.00568468031408814 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7055.7697 -7055.7697 -7215.0415 -7215.0415 308.12211 308.12211 178129.71 178129.71 -106.60377 -106.60377 26000 -7050.14 -7050.14 -7211.3959 -7211.3959 311.96064 311.96064 178171.85 178171.85 -63.032275 -63.032275 Loop time of 63.015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.504 hours/ns, 15.869 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.591 | 62.591 | 62.591 | 0.0 | 99.33 Neigh | 0.10563 | 0.10563 | 0.10563 | 0.0 | 0.17 Comm | 0.057048 | 0.057048 | 0.057048 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.39 Other | | 0.01661 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195502.0 ave 195502 max 195502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195502 Ave neighs/atom = 48.875500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.459155709137, Press = 0.329354723750005 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7050.14 -7050.14 -7211.3959 -7211.3959 311.96064 311.96064 178171.85 178171.85 -63.032275 -63.032275 27000 -7054.0009 -7054.0009 -7216.5845 -7216.5845 314.52886 314.52886 177935.07 177935.07 60.785149 60.785149 Loop time of 62.4614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.350 hours/ns, 16.010 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.06 | 62.06 | 62.06 | 0.0 | 99.36 Neigh | 0.089913 | 0.089913 | 0.089913 | 0.0 | 0.14 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.22732 | 0.22732 | 0.22732 | 0.0 | 0.36 Other | | 0.05683 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195930.0 ave 195930 max 195930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195930 Ave neighs/atom = 48.982500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.421610126161, Press = 0.0772406496704088 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 l 27000 -7033.4356 -7033.4356 -7205.3469 -7205.3469 332.57403 332.57403 178178.76 178178.76 112.73118 112.73118 28000 -7029.0226 -7029.0226 -7201.3968 -7201.3968 333.46953 333.46953 178774.39 178774.39 -402.65558 -402.65558 Loop time of 63.495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.637 hours/ns, 15.749 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.122 | 63.122 | 63.122 | 0.0 | 99.41 Neigh | 0.1046 | 0.1046 | 0.1046 | 0.0 | 0.16 Comm | 0.027971 | 0.027971 | 0.027971 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.22325 | 0.22325 | 0.22325 | 0.0 | 0.35 Other | | 0.01702 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195084.0 ave 195084 max 195084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195084 Ave neighs/atom = 48.771000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.056274243486, Press = 0.925534847437366 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7029.0226 -7029.0226 -7201.3968 -7201.3968 333.46953 333.46953 178774.39 178774.39 -402.65558 -402.65558 29000 -7032.4273 -7032.4273 -7205.651 -7205.651 335.11313 335.11313 177984.04 177984.04 275.02627 275.02627 Loop time of 63.32 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.589 hours/ns, 15.793 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.942 | 62.942 | 62.942 | 0.0 | 99.40 Neigh | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.19 Comm | 0.027829 | 0.027829 | 0.027829 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21454 | 0.21454 | 0.21454 | 0.0 | 0.34 Other | | 0.01678 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 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: 195056.0 ave 195056 max 195056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195056 Ave neighs/atom = 48.764000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.121272931332, Press = -0.451576514393407 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7032.4273 -7032.4273 -7205.651 -7205.651 335.11313 335.11313 177984.04 177984.04 275.02627 275.02627 30000 -7030.8242 -7030.8242 -7203.7621 -7203.7621 334.56015 334.56015 178558.98 178558.98 -222.07753 -222.07753 Loop time of 60.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.852 hours/ns, 16.483 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | maxravg| %total --------------------------------------------------------------- Pair | 61.813 | 61.813 | 61.813 | 0.0 | 99.31 Neigh | 0.09426 | 0.09426 | 0.09426 | 0.0 | 0.15 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.28843 | 0.28843 | 0.28843 | 0.0 | 0.46 Other | | 0.01686 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195774.0 ave 195774 max 195774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195774 Ave neighs/atom = 48.943500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.45760509423, Press = -0.250339564856222 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7052.9489 -7052.9489 -7213.4665 -7213.4665 310.53212 310.53212 177945.68 177945.68 99.593791 99.593791 31000 -7052.3779 -7052.3779 -7214.722 -7214.722 314.06581 314.06581 178333.9 178333.9 -311.35766 -311.35766 Loop time of 58.5263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.257 hours/ns, 17.086 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.056 | 58.056 | 58.056 | 0.0 | 99.20 Neigh | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.24 Comm | 0.04936 | 0.04936 | 0.04936 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24167 | 0.24167 | 0.24167 | 0.0 | 0.41 Other | | 0.03688 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195816.0 ave 195816 max 195816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195816 Ave neighs/atom = 48.954000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.446082244739, Press = 0.321985591847281 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7052.3779 -7052.3779 -7214.722 -7214.722 314.06581 314.06581 178333.9 178333.9 -311.35766 -311.35766 32000 -7050.0075 -7050.0075 -7211.042 -7211.042 311.53223 311.53223 177791.9 177791.9 308.71109 308.71109 Loop time of 58.2725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.187 hours/ns, 17.161 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.861 | 57.861 | 57.861 | 0.0 | 99.29 Neigh | 0.09327 | 0.09327 | 0.09327 | 0.0 | 0.16 Comm | 0.046961 | 0.046961 | 0.046961 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.25509 | 0.25509 | 0.25509 | 0.0 | 0.44 Other | | 0.01663 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195918.0 ave 195918 max 195918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195918 Ave neighs/atom = 48.979500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.500501442813, Press = 0.401891582886186 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7050.0075 -7050.0075 -7211.042 -7211.042 311.53223 311.53223 177791.9 177791.9 308.71109 308.71109 33000 -7054.232 -7054.232 -7213.8917 -7213.8917 308.87257 308.87257 178047.69 178047.69 -23.310268 -23.310268 Loop time of 58.9082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.467 ns/day, 16.363 hours/ns, 16.976 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.506 | 58.506 | 58.506 | 0.0 | 99.32 Neigh | 0.099161 | 0.099161 | 0.099161 | 0.0 | 0.17 Comm | 0.047123 | 0.047123 | 0.047123 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.2392 | 0.2392 | 0.2392 | 0.0 | 0.41 Other | | 0.01681 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195482.0 ave 195482 max 195482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195482 Ave neighs/atom = 48.870500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.530167129277, Press = -0.323790044033036 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7054.232 -7054.232 -7213.8917 -7213.8917 308.87257 308.87257 178047.69 178047.69 -23.310268 -23.310268 34000 -7047.9203 -7047.9203 -7211.2895 -7211.2895 316.04886 316.04886 178464.23 178464.23 -313.58298 -313.58298 Loop time of 56.4062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.668 hours/ns, 17.729 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.056 | 56.056 | 56.056 | 0.0 | 99.38 Neigh | 0.10356 | 0.10356 | 0.10356 | 0.0 | 0.18 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.36 Other | | 0.0167 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195570.0 ave 195570 max 195570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195570 Ave neighs/atom = 48.892500 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.602033564071, Press = 0.367689275718635 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7047.9203 -7047.9203 -7211.2895 -7211.2895 316.04886 316.04886 178464.23 178464.23 -313.58298 -313.58298 35000 -7048.2085 -7048.2085 -7211.3209 -7211.3209 315.55189 315.55189 177844.71 177844.71 286.00826 286.00826 Loop time of 55.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.432 hours/ns, 18.001 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.13 | 55.13 | 55.13 | 0.0 | 99.24 Neigh | 0.090229 | 0.090229 | 0.090229 | 0.0 | 0.16 Comm | 0.027056 | 0.027056 | 0.027056 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22992 | 0.22992 | 0.22992 | 0.0 | 0.41 Other | | 0.07676 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 195470.0 ave 195470 max 195470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195470 Ave neighs/atom = 48.867500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.606535197541, Press = 0.330318163121682 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7048.2085 -7048.2085 -7211.3209 -7211.3209 315.55189 315.55189 177844.71 177844.71 286.00826 286.00826 36000 -7052.6441 -7052.6441 -7214.4463 -7214.4463 313.01731 313.01731 178017.03 178017.03 59.6933 59.6933 Loop time of 54.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.497 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.713 | 53.713 | 53.713 | 0.0 | 99.35 Neigh | 0.092463 | 0.092463 | 0.092463 | 0.0 | 0.17 Comm | 0.027221 | 0.027221 | 0.027221 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.21315 | 0.21315 | 0.21315 | 0.0 | 0.39 Other | | 0.01674 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195478.0 ave 195478 max 195478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195478 Ave neighs/atom = 48.869500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.617637462905, Press = -0.15887541358069 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7052.6441 -7052.6441 -7214.4463 -7214.4463 313.01731 313.01731 178017.03 178017.03 59.6933 59.6933 37000 -7053.9446 -7053.9446 -7213.402 -7213.402 308.4812 308.4812 178102.63 178102.63 -51.243533 -51.243533 Loop time of 53.4609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.850 hours/ns, 18.705 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.173 | 53.173 | 53.173 | 0.0 | 99.46 Neigh | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.12 Comm | 0.027 | 0.027 | 0.027 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1823 | 0.1823 | 0.1823 | 0.0 | 0.34 Other | | 0.01667 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195616.0 ave 195616 max 195616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195616 Ave neighs/atom = 48.904000 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.646787030346, Press = 0.113128459472752 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7053.9446 -7053.9446 -7213.402 -7213.402 308.4812 308.4812 178102.63 178102.63 -51.243533 -51.243533 38000 -7045.0928 -7045.0928 -7208.2414 -7208.2414 315.622 315.622 178106.59 178106.59 102.46308 102.46308 Loop time of 51.8193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.394 hours/ns, 19.298 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 | 51.498 | 51.498 | 51.498 | 0.0 | 99.38 Neigh | 0.063058 | 0.063058 | 0.063058 | 0.0 | 0.12 Comm | 0.02716 | 0.02716 | 0.02716 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.21389 | 0.21389 | 0.21389 | 0.0 | 0.41 Other | | 0.01698 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 195530.0 ave 195530 max 195530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195530 Ave neighs/atom = 48.882500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.679374396605, Press = 0.230473711179007 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7045.0928 -7045.0928 -7208.2414 -7208.2414 315.622 315.622 178106.59 178106.59 102.46308 102.46308 39000 -7052.6213 -7052.6213 -7214.8003 -7214.8003 313.74628 313.74628 178122.18 178122.18 -61.856545 -61.856545 Loop time of 57.8646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.074 hours/ns, 17.282 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 | 57.407 | 57.407 | 57.407 | 0.0 | 99.21 Neigh | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.27 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.25671 | 0.25671 | 0.25671 | 0.0 | 0.44 Other | | 0.0169 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195528.0 ave 195528 max 195528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195528 Ave neighs/atom = 48.882000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.733964231772, Press = -0.158579545014121 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7052.6213 -7052.6213 -7214.8003 -7214.8003 313.74628 313.74628 178122.18 178122.18 -61.856545 -61.856545 40000 -7045.9448 -7045.9448 -7211.4899 -7211.4899 320.25824 320.25824 178350.66 178350.66 -195.55502 -195.55502 Loop time of 73.4463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.402 hours/ns, 13.615 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.966 | 72.966 | 72.966 | 0.0 | 99.35 Neigh | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.21 Comm | 0.067382 | 0.067382 | 0.067382 | 0.0 | 0.09 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.20187 | 0.20187 | 0.20187 | 0.0 | 0.27 Other | | 0.05676 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 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: 195474.0 ave 195474 max 195474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195474 Ave neighs/atom = 48.868500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.796659239619, Press = 0.371671621704313 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7045.9448 -7045.9448 -7211.4899 -7211.4899 320.25824 320.25824 178350.66 178350.66 -195.55502 -195.55502 41000 -7058.1853 -7058.1853 -7217.8292 -7217.8292 308.84178 308.84178 177551.83 177551.83 420.02411 420.02411 Loop time of 74.2541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.626 hours/ns, 13.467 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.894 | 73.894 | 73.894 | 0.0 | 99.52 Neigh | 0.091084 | 0.091084 | 0.091084 | 0.0 | 0.12 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.22454 | 0.22454 | 0.22454 | 0.0 | 0.30 Other | | 0.01685 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 196206.0 ave 196206 max 196206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196206 Ave neighs/atom = 49.051500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.777896787681, Press = -0.00275077174507064 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7058.1853 -7058.1853 -7217.8292 -7217.8292 308.84178 308.84178 177551.83 177551.83 420.02411 420.02411 42000 -7051.6456 -7051.6456 -7211.6794 -7211.6794 309.59621 309.59621 178274.49 178274.49 -180.89311 -180.89311 Loop time of 69.3277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.258 hours/ns, 14.424 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.87 | 68.87 | 68.87 | 0.0 | 99.34 Neigh | 0.093968 | 0.093968 | 0.093968 | 0.0 | 0.14 Comm | 0.048231 | 0.048231 | 0.048231 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.29854 | 0.29854 | 0.29854 | 0.0 | 0.43 Other | | 0.01683 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 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: 195572.0 ave 195572 max 195572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195572 Ave neighs/atom = 48.893000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.764186537944, Press = -0.121420576317835 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7051.6456 -7051.6456 -7211.6794 -7211.6794 309.59621 309.59621 178274.49 178274.49 -180.89311 -180.89311 43000 -7056.3448 -7056.3448 -7214.9376 -7214.9376 306.80857 306.80857 177971.29 177971.29 37.038273 37.038273 Loop time of 68.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.928 hours/ns, 14.675 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.653 | 67.653 | 67.653 | 0.0 | 99.28 Neigh | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.24 Comm | 0.032592 | 0.032592 | 0.032592 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24665 | 0.24665 | 0.24665 | 0.0 | 0.36 Other | | 0.04347 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 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: 196268.0 ave 196268 max 196268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196268 Ave neighs/atom = 49.067000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.70998272892, Press = 0.258670771376441 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7056.3448 -7056.3448 -7214.9376 -7214.9376 306.80857 306.80857 177971.29 177971.29 37.038273 37.038273 44000 -7049.4632 -7049.4632 -7213.3362 -7213.3362 317.02334 317.02334 178054.21 178054.21 26.106468 26.106468 Loop time of 71.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.919 hours/ns, 13.946 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.179 | 71.179 | 71.179 | 0.0 | 99.26 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.16 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 0.49 Other | | 0.03696 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 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: 195694.0 ave 195694 max 195694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195694 Ave neighs/atom = 48.923500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.683407537271, Press = 0.0100324867688553 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7049.4632 -7049.4632 -7213.3362 -7213.3362 317.02334 317.02334 178054.21 178054.21 26.106468 26.106468 45000 -7053.2192 -7053.2192 -7215.3282 -7215.3282 313.61092 313.61092 178120.11 178120.11 -69.922094 -69.922094 Loop time of 67.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.712 hours/ns, 14.845 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.957 | 66.957 | 66.957 | 0.0 | 99.39 Neigh | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.17 Comm | 0.027284 | 0.027284 | 0.027284 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2313 | 0.2313 | 0.2313 | 0.0 | 0.34 Other | | 0.0369 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195676.0 ave 195676 max 195676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195676 Ave neighs/atom = 48.919000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.692492506497, Press = 0.0825766249102352 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7053.2192 -7053.2192 -7215.3282 -7215.3282 313.61092 313.61092 178120.11 178120.11 -69.922094 -69.922094 46000 -7051.1799 -7051.1799 -7213.3379 -7213.3379 313.70577 313.70577 178043.18 178043.18 29.447031 29.447031 Loop time of 76.5914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.093 | 76.093 | 76.093 | 0.0 | 99.35 Neigh | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.22 Comm | 0.047593 | 0.047593 | 0.047593 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24197 | 0.24197 | 0.24197 | 0.0 | 0.32 Other | | 0.03712 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825.00 ave 3825 max 3825 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: 195776.0 ave 195776 max 195776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195776 Ave neighs/atom = 48.944000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.708373406158, Press = 0.132313723105942 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7051.1799 -7051.1799 -7213.3379 -7213.3379 313.70577 313.70577 178043.18 178043.18 29.447031 29.447031 47000 -7046.5386 -7046.5386 -7211.9326 -7211.9326 319.96578 319.96578 178062.44 178062.44 49.654914 49.654914 Loop time of 69.8013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.389 hours/ns, 14.326 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.37 | 69.37 | 69.37 | 0.0 | 99.38 Neigh | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.19 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.23275 | 0.23275 | 0.23275 | 0.0 | 0.33 Other | | 0.03873 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 195588.0 ave 195588 max 195588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195588 Ave neighs/atom = 48.897000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.701169521413, Press = -0.0212149492055465 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7046.5386 -7046.5386 -7211.9326 -7211.9326 319.96578 319.96578 178062.44 178062.44 49.654914 49.654914 48000 -7053.8054 -7053.8054 -7213.1297 -7213.1297 308.22368 308.22368 178232.62 178232.62 -157.94029 -157.94029 Loop time of 69.9651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.435 hours/ns, 14.293 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.386 | 69.386 | 69.386 | 0.0 | 99.17 Neigh | 0.11487 | 0.11487 | 0.11487 | 0.0 | 0.16 Comm | 0.047525 | 0.047525 | 0.047525 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.37927 | 0.37927 | 0.37927 | 0.0 | 0.54 Other | | 0.037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 195502.0 ave 195502 max 195502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195502 Ave neighs/atom = 48.875500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.733204450423, Press = -0.0690620729562166 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7053.8054 -7053.8054 -7213.1297 -7213.1297 308.22368 308.22368 178232.62 178232.62 -157.94029 -157.94029 49000 -7047.2777 -7047.2777 -7211.8398 -7211.8398 318.35654 318.35654 178165.51 178165.51 -27.491056 -27.491056 Loop time of 70.9326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.704 hours/ns, 14.098 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.474 | 70.474 | 70.474 | 0.0 | 99.35 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.16 Comm | 0.087466 | 0.087466 | 0.087466 | 0.0 | 0.12 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.24424 | 0.24424 | 0.24424 | 0.0 | 0.34 Other | | 0.01672 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195768.0 ave 195768 max 195768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195768 Ave neighs/atom = 48.942000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.781701518627, Press = 0.249934035551856 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7047.2777 -7047.2777 -7211.8398 -7211.8398 318.35654 318.35654 178165.51 178165.51 -27.491056 -27.491056 50000 -7046.1559 -7046.1559 -7211.0065 -7211.0065 318.91482 318.91482 177795.1 177795.1 321.69524 321.69524 Loop time of 66.768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.547 hours/ns, 14.977 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.325 | 66.325 | 66.325 | 0.0 | 99.34 Neigh | 0.136 | 0.136 | 0.136 | 0.0 | 0.20 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26261 | 0.26261 | 0.26261 | 0.0 | 0.39 Other | | 0.01682 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 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: 195612.0 ave 195612 max 195612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195612 Ave neighs/atom = 48.903000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.786612089931, Press = -0.0482737705210122 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7046.1559 -7046.1559 -7211.0065 -7211.0065 318.91482 318.91482 177795.1 177795.1 321.69524 321.69524 51000 -7051.2601 -7051.2601 -7211.0682 -7211.0682 309.15956 309.15956 178376.8 178376.8 -274.97917 -274.97917 Loop time of 74.3417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.650 hours/ns, 13.451 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.893 | 73.893 | 73.893 | 0.0 | 99.40 Neigh | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.17 Comm | 0.048891 | 0.048891 | 0.048891 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.24744 | 0.24744 | 0.24744 | 0.0 | 0.33 Other | | 0.02358 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195390.0 ave 195390 max 195390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195390 Ave neighs/atom = 48.847500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.839564320953, Press = -0.116174548489462 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7051.2601 -7051.2601 -7211.0682 -7211.0682 309.15956 309.15956 178376.8 178376.8 -274.97917 -274.97917 52000 -7050.7119 -7050.7119 -7211.4366 -7211.4366 310.93297 310.93297 178068.4 178068.4 34.938982 34.938982 Loop time of 79.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.085 hours/ns, 12.578 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 | 79.047 | 79.047 | 79.047 | 0.0 | 99.42 Neigh | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.19 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.22285 | 0.22285 | 0.22285 | 0.0 | 0.28 Other | | 0.05677 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 196154.0 ave 196154 max 196154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196154 Ave neighs/atom = 49.038500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.836701337539, Press = 0.303116708992135 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7050.7119 -7050.7119 -7211.4366 -7211.4366 310.93297 310.93297 178068.4 178068.4 34.938982 34.938982 53000 -7052.6788 -7052.6788 -7214.8537 -7214.8537 313.73837 313.73837 177897.23 177897.23 127.50785 127.50785 Loop time of 71.2364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.879 | 70.879 | 70.879 | 0.0 | 99.50 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.16 Comm | 0.027409 | 0.027409 | 0.027409 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20229 | 0.20229 | 0.20229 | 0.0 | 0.28 Other | | 0.01667 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195714.0 ave 195714 max 195714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195714 Ave neighs/atom = 48.928500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.84859958587, Press = -0.092374517626666 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7052.6788 -7052.6788 -7214.8537 -7214.8537 313.73837 313.73837 177897.23 177897.23 127.50785 127.50785 54000 -7044.5769 -7044.5769 -7209.4974 -7209.4974 319.04984 319.04984 178260.24 178260.24 -101.05508 -101.05508 Loop time of 70.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.628 hours/ns, 14.152 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.333 | 70.333 | 70.333 | 0.0 | 99.54 Neigh | 0.094362 | 0.094362 | 0.094362 | 0.0 | 0.13 Comm | 0.030264 | 0.030264 | 0.030264 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18516 | 0.18516 | 0.18516 | 0.0 | 0.26 Other | | 0.01694 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195618.0 ave 195618 max 195618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195618 Ave neighs/atom = 48.904500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.88462784064, Press = 0.0426205423049166 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7044.5769 -7044.5769 -7209.4974 -7209.4974 319.04984 319.04984 178260.24 178260.24 -101.05508 -101.05508 55000 -7052.7115 -7052.7115 -7213.6884 -7213.6884 311.42068 311.42068 177976.03 177976.03 61.469788 61.469788 Loop time of 74.739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.761 hours/ns, 13.380 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 | 74.313 | 74.313 | 74.313 | 0.0 | 99.43 Neigh | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.16 Comm | 0.04771 | 0.04771 | 0.04771 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2453 | 0.2453 | 0.2453 | 0.0 | 0.33 Other | | 0.01706 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 195936.0 ave 195936 max 195936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195936 Ave neighs/atom = 48.984000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.897350604167, Press = 0.11724350640604 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7052.7115 -7052.7115 -7213.6884 -7213.6884 311.42068 311.42068 177976.03 177976.03 61.469788 61.469788 56000 -7048.8771 -7048.8771 -7210.8496 -7210.8496 313.34671 313.34671 178085.2 178085.2 32.473946 32.473946 Loop time of 76.0711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.131 hours/ns, 13.146 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.423 | 75.423 | 75.423 | 0.0 | 99.15 Neigh | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.20 Comm | 0.02751 | 0.02751 | 0.02751 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.45257 | 0.45257 | 0.45257 | 0.0 | 0.59 Other | | 0.01684 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 195698.0 ave 195698 max 195698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195698 Ave neighs/atom = 48.924500 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.901646559475, Press = -0.0689026262817022 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7048.8771 -7048.8771 -7210.8496 -7210.8496 313.34671 313.34671 178085.2 178085.2 32.473946 32.473946 57000 -7051.3336 -7051.3336 -7213.0051 -7213.0051 312.76435 312.76435 178282.21 178282.21 -197.68 -197.68 Loop time of 65.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.102 hours/ns, 15.345 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.81 | 64.81 | 64.81 | 0.0 | 99.45 Neigh | 0.068818 | 0.068818 | 0.068818 | 0.0 | 0.11 Comm | 0.04721 | 0.04721 | 0.04721 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.22417 | 0.22417 | 0.22417 | 0.0 | 0.34 Other | | 0.01674 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 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: 195726.0 ave 195726 max 195726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195726 Ave neighs/atom = 48.931500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.914323206022, Press = 0.105457917068718 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7051.3336 -7051.3336 -7213.0051 -7213.0051 312.76435 312.76435 178282.21 178282.21 -197.68 -197.68 58000 -7050.1421 -7050.1421 -7213.7664 -7213.7664 316.5424 316.5424 177717.21 177717.21 340.54904 340.54904 Loop time of 70.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.608 hours/ns, 14.166 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.166 | 70.166 | 70.166 | 0.0 | 99.40 Neigh | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.19 Comm | 0.040303 | 0.040303 | 0.040303 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.23302 | 0.23302 | 0.23302 | 0.0 | 0.33 Other | | 0.01671 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 195940.0 ave 195940 max 195940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195940 Ave neighs/atom = 48.985000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.916944368517, Press = 0.266941238383144 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7050.1421 -7050.1421 -7213.7664 -7213.7664 316.5424 316.5424 177717.21 177717.21 340.54904 340.54904 59000 -7048.1566 -7048.1566 -7211.928 -7211.928 316.82692 316.82692 178053.41 178053.41 65.617632 65.617632 Loop time of 67.8588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.850 hours/ns, 14.736 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.349 | 67.349 | 67.349 | 0.0 | 99.25 Neigh | 0.17404 | 0.17404 | 0.17404 | 0.0 | 0.26 Comm | 0.087722 | 0.087722 | 0.087722 | 0.0 | 0.13 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.34 Other | | 0.01706 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 194834.0 ave 194834 max 194834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194834 Ave neighs/atom = 48.708500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.93442317829, Press = -0.304889119044108 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7048.1566 -7048.1566 -7211.928 -7211.928 316.82692 316.82692 178053.41 178053.41 65.617632 65.617632 60000 -7042.6386 -7042.6386 -7208.7948 -7208.7948 321.44035 321.44035 178494.45 178494.45 -297.93961 -297.93961 Loop time of 66.241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.400 hours/ns, 15.096 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.835 | 65.835 | 65.835 | 0.0 | 99.39 Neigh | 0.11553 | 0.11553 | 0.11553 | 0.0 | 0.17 Comm | 0.027513 | 0.027513 | 0.027513 | 0.0 | 0.04 Output | 8.09e-05 | 8.09e-05 | 8.09e-05 | 0.0 | 0.00 Modify | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.37 Other | | 0.01721 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195838.0 ave 195838 max 195838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195838 Ave neighs/atom = 48.959500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.93993619516, Press = 0.16218153282231 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7042.6386 -7042.6386 -7208.7948 -7208.7948 321.44035 321.44035 178494.45 178494.45 -297.93961 -297.93961 61000 -7053.5455 -7053.5455 -7212.1284 -7212.1284 306.78937 306.78937 177802.33 177802.33 272.7352 272.7352 Loop time of 66.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.377 hours/ns, 15.115 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.738 | 65.738 | 65.738 | 0.0 | 99.37 Neigh | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.17 Comm | 0.02723 | 0.02723 | 0.02723 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 0.40 Other | | 0.01687 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195710.0 ave 195710 max 195710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195710 Ave neighs/atom = 48.927500 Neighbor list builds = 9 Dangerous builds = 0 178072.755780558 LAMMPS calculation completed