LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000221968 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 23953.8795587494 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7689.3757 -7689.3757 -7759.9552 -7759.9552 273.15 273.15 23953.88 23953.88 3147.1618 3147.1618 1000 -7617.9652 -7617.9652 -7689.6758 -7689.6758 277.52742 277.52742 24178.247 24178.247 -2223.8909 -2223.8909 Loop time of 19.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.579 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.679 | 18.679 | 18.679 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14295 | 0.14295 | 0.14295 | 0.0 | 0.75 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18227 | 0.18227 | 0.18227 | 0.0 | 0.96 Other | | 0.01413 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7617.9652 -7617.9652 -7689.6758 -7689.6758 277.52742 277.52742 24178.247 24178.247 -2223.8909 -2223.8909 2000 -7616.1615 -7616.1615 -7686.6649 -7686.6649 272.85555 272.85555 24173.161 24173.161 -1349.7328 -1349.7328 Loop time of 19.326 on 1 procs for 1000 steps with 2000 atoms Performance: 4.471 ns/day, 5.368 hours/ns, 51.744 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.073 | 19.073 | 19.073 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077702 | 0.077702 | 0.077702 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.84 Other | | 0.01325 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468710 ave 468710 max 468730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468730 Ave neighs/atom = 234.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7626.7077 -7626.7077 -7692.2304 -7692.2304 253.57952 253.57952 24123.714 24123.714 917.25493 917.25493 3000 -7630.3754 -7630.3754 -7695.9037 -7695.9037 253.60115 253.60115 24131.92 24131.92 -179.36831 -179.36831 Loop time of 18.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.953 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.439 | 18.439 | 18.439 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.131 | 0.131 | 0.131 | 0.0 | 0.69 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30124 | 0.30124 | 0.30124 | 0.0 | 1.60 Other | | 0.01342 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472266 ave 472266 max 472266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472266 Ave neighs/atom = 236.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7630.3754 -7630.3754 -7695.9037 -7695.9037 253.60115 253.60115 24131.92 24131.92 -179.36831 -179.36831 4000 -7626.4417 -7626.4417 -7692.5652 -7692.5652 255.90505 255.90505 24150.716 24150.716 -859.48104 -859.48104 Loop time of 17.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.190 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.272 | 17.272 | 17.272 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037825 | 0.037825 | 0.037825 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.93 Other | | 0.01323 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471334 ave 471334 max 471334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471334 Ave neighs/atom = 235.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7626.4417 -7626.4417 -7692.5652 -7692.5652 255.90505 255.90505 24150.716 24150.716 -859.48104 -859.48104 5000 -7630.496 -7630.496 -7693.4102 -7693.4102 243.48442 243.48442 24114.323 24114.323 1246.2484 1246.2484 Loop time of 17.9232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.794 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.615 | 17.615 | 17.615 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096938 | 0.096938 | 0.096938 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15765 | 0.15765 | 0.15765 | 0.0 | 0.88 Other | | 0.05339 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469534 ave 469534 max 469534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469534 Ave neighs/atom = 234.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.482374533895, Press = -1035.40721184989 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7630.496 -7630.496 -7693.4102 -7693.4102 243.48442 243.48442 24114.323 24114.323 1246.2484 1246.2484 6000 -7628.1552 -7628.1552 -7694.6894 -7694.6894 257.49432 257.49432 24150.009 24150.009 -1125.2953 -1125.2953 Loop time of 18.4477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.207 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.185 | 18.185 | 18.185 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037685 | 0.037685 | 0.037685 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21171 | 0.21171 | 0.21171 | 0.0 | 1.15 Other | | 0.01324 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472672 ave 472672 max 472672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472672 Ave neighs/atom = 236.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908084386816, Press = -34.2315968907401 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7628.1552 -7628.1552 -7694.6894 -7694.6894 257.49432 257.49432 24150.009 24150.009 -1125.2953 -1125.2953 7000 -7625.2516 -7625.2516 -7694.1111 -7694.1111 266.49331 266.49331 24122.507 24122.507 983.03856 983.03856 Loop time of 17.884 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.916 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.565 | 17.565 | 17.565 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03801 | 0.03801 | 0.03801 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20699 | 0.20699 | 0.20699 | 0.0 | 1.16 Other | | 0.07348 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0Nghost: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466914 ave 466914 max 466914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466914 Ave neighs/atom = 233.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.849166348411, Press = 4.79396393939061 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7585.133 -7585.133 -7672.0683 -7672.0683 336.44879 336.44879 24205.866 24205.866 -427.08154 -427.08154 8000 -7590.7112 -7590.7112 -7674.6019 -7674.6019 324.66571 324.66571 24217.858 24217.858 -1824.5785 -1824.5785 Loop time of 18.2343 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.842 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.875 | 17.875 | 17.875 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21692 | 0.21692 | 0.21692 | 0.0 | 1.19 Other | | 0.01363 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463818 ave 463818 max 463818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463818 Ave neighs/atom = 231.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.775679191312, Press = 39.1701737533044 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7590.7112 -7590.7112 -7674.6019 -7674.6019 324.66571 324.66571 24217.858 24217.858 -1824.5785 -1824.5785 9000 -7585.2257 -7585.2257 -7670.6848 -7670.6848 330.73585 330.73585 24186.085 24186.085 1120.2582 1120.2582 Loop time of 18.0616 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.366 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.683 | 17.683 | 17.683 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088132 | 0.088132 | 0.088132 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23755 | 0.23755 | 0.23755 | 0.0 | 1.32 Other | | 0.05335 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464404 ave 464404 max 464404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464404 Ave neighs/atom = 232.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.567473343149, Press = 23.5436550796082 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7585.2257 -7585.2257 -7670.6848 -7670.6848 330.73585 330.735856.6556 24112.291 24112.291 1807.5818 1807.5818 10000 -7628.4502 -7628.4502 -7694.2184 -7694.2184 254.52968 254.52968 24170.906 24170.906 -2528.5302 -2528.5302 Loop time of 18.1466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.107 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.797 | 17.797 | 17.797 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078606 | 0.078606 | 0.078606 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25795 | 0.25795 | 0.25795 | 0.0 | 1.42 Other | | 0.01338 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471252 ave 471252 max 471252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471252 Ave neighs/atom = 235.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.624055712132, Press = -30.6156915425762 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7628.4502 -7628.4502 -7694.2184 -7694.2184 254.52968 254.52968 24170.906 24170.906 -2528.5302 -2528.5302 11000 -7630.081 -7630.081 -7694.6746 -7694.6746 249.98374 249.98374 24116.024 24116.024 1004.4803 1004.4803 Loop time of 18.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.793 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.309 | 18.309 | 18.309 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079501 | 0.079501 | 0.079501 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.90 Other | | 0.03369 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468972 ave 468972 max 468972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468972 Ave neighs/atom = 234.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.27316485253, Press = 1.38757234254932 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7630.081 -7630.081 -7694.6746 -7694.6746 249.98374 249.98374 24116.024 24116.024 1004.4803 1004.4803 12000 -7626.3653 -7626.3653 -7693.4721 -7693.4721 259.71003 259.71003 24132.143 24132.143 272.18575 272.18575 Loop time of 18.3056 on 1 procs for 1000 steps with 2000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.628 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.038 | 18.038 | 18.038 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.69 Other | | 0.01315 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472750 ave 472750 max 472750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472750 Ave neighs/atom = 236.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.330860926768, Press = -12.7213157350764 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7626.3653 -7626.3653 -7693.4721 -7693.4721 259.71003 259.71003 24132.143 24132.143 272.18575 272.18575 13000 -7628.1446 -7628.1446 -7693.6935 -7693.6935 253.68113 253.68113 24139.454 24139.454 -331.07349 -331.07349 Loop time of 17.3559 on 1 procs for 1000 steps with 2000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.617 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.058 | 17.058 | 17.058 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057952 | 0.057952 | 0.057952 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22652 | 0.22652 | 0.22652 | 0.0 | 1.31 Other | | 0.01334 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471446 ave 471446 max 471446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471446 Ave neighs/atom = 235.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384285284471, Press = -0.971801397753371 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7628.1446 -7628.1446 -7693.6935 -7693.6935 253.68113 253.68113 24139.454 24139.454 -331.07349 -331.07349 14000 -7629.0674 -7629.0674 -7693.4337 -7693.4337 249.10393 249.10393 24107.863 24107.863 1789.0377 1789.0377 Loop time of 18.1088 on 1 procs for 1000 steps with 2000 atoms Performance: 4.771 ns/day, 5.030 hours/ns, 55.222 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.832 | 17.832 | 17.832 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057962 | 0.057962 | 0.057962 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1655 | 0.1655 | 0.1655 | 0.0 | 0.91 Other | | 0.05303 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470908 ave 470908 max 470908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470908 Ave neighs/atom = 235.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.594205544872, Press = -12.3740886097422 Setting up Verlet run ... Unit style : metal Current step : 14000 Time 01 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7588.5189 -7588.5189 -7672.371 -7672.371 324.51595 324.51595 24219.38 24219.38 -1479.4328 -1479.4328 15000 -7583.6516 -7583.6516 -7671.6402 -7671.6402 340.52467 340.52467 24190.736 24190.736 785.99754 785.99754 Loop time of 17.9858 on 1 procs for 1000 steps with 2000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.599 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20124 | 0.20124 | 0.20124 | 0.0 | 1.12 Other | | 0.01347 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463296 ave 463296 max 463296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463296 Ave neighs/atom = 231.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.211876605538, Press = 12.4741172793812 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7583.6516 -7583.6516 -7671.6402 -7671.6402 340.52467 340.52467 24190.736 24190.736 785.99754 785.99754 16000 -7588.109 -7588.109 -7672.5554 -7672.5554 326.81629 326.81629 24169.035 24169.035 2091.0437 2091.0437 Loop time of 17.9031 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.856 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.603 | 17.603 | 17.603 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09934 | 0.09934 | 0.09934 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1876 | 0.1876 | 0.1876 | 0.0 | 1.05 Other | | 0.01338 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464196 ave 464196 max 464196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464196 Ave neighs/atom = 232.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.445095576562, Press = -0.135917051179645 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7588.109 -7588.109 -7672.5554 -7672.5554 326.81629 326.81629 24169.035 24169.035 2091.0437 2091.0437 17000 -7583.2516 -7583.2516 -7669.6518 -7669.6518 334.3776 334.3776 24252.6 24252.6 -3044.6617 -3044.6617 Loop time of 17.8145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.850 ns/day, 4.948 hours/ns, 56.134 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavgime |%varavg| %total --------------------------------------------------------------- Pair | 16.402 | 16.402 | 16.402 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14 | 0.14 | 0.14 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.89 Other | | 0.01341 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471758 ave 471758 max 471758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471758 Ave neighs/atom = 235.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.311841818609, Press = -4.58619930200417 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7626.1704 -7626.1704 -7693.0312 -7693.0312 258.75814 258.75814 24140.391 24140.391 -357.87151 -357.87151 18000 -7627.7638 -7627.7638 -7695.5444 -7695.5444 262.31767 262.31767 24160.097 24160.097 -2046.44 -2046.44 Loop time of 17.7793 on 1 procs for 1000 steps with 2000 atoms Performance: 4.860 ns/day, 4.939 hours/ns, 56.245 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037785 | 0.037785 | 0.037785 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23758 | 0.23758 | 0.23758 | 0.0 | 1.34 Other | | 0.03336 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471542 ave 471542 max 471542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471542 Ave neighs/atom = 235.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172081390336, Press = -4.70703859957147 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7627.7638 -7627.7638 -7695.5444 -7695.5444 262.31767 262.31767 24160.097 24160.097 -2046.44 -2046.44 19000 -7629.5686 -7629.5686 -7695.1581 -7695.1581 253.83821 253.83821 24100.616 24100.616 2055.5559 2055.5559 Loop time of 18.5245 on 1 procs for 1000 steps with 2000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.983 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098589 | 0.098589 | 0.098589 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.91 Other | | 0.01343 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470192 ave 470192 max 470192 min Histo 0 0 0 0 0 Total # of neighbors = 465506 Ave neighs/atom = 232.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672566830122, Press = 0.400248037157098 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7590.2208 -7590.2208 -7674.2543 -7674.2543 325.21834 325.21834 24171.225 24171.225 1418.5549 1418.5549 20000 -7584.1892 -7584.1892 -7670.6603 -7670.6603 334.65184 334.65184 24232.231 24232.231 -1904.6825 -1904.6825 Loop time of 18.831 on 1 procs for 1000 steps with 2000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.104 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.631 | 18.631 | 18.631 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038389 | 0.038389 | 0.038389 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.79 Other | | 0.01344 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465838 ave 465838 max 465838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465838 Ave neighs/atom = 232.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.525802249765, Press = 3.34452846759479 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7584.1892 -7584.1892 -7670.6603 -7670.6603 334.65184 334.65184 24232.231 24232.231 -1904.6825 -1904.6825 21000 -7587.0919 -7587.0919 -7673.4752 -7673.4752 334.3122 334.3122 24190.018 24190.018 455.03978 455.03978 Loop time of 17.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 5.074 ns/day, 4.730 hours/ns, 58.727 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.83 | 16.83 | 16.83 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.74 Other | | 0.01327 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5993 ave 5993 max 5993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462278 ave 462278 max 462278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462278 Ave neighs/atom = 231.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.704754345754, Press = 6.46159166031762 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7587.0919 -7587.0919 -7673.4752 -7673.4752 334.3122 334.3122 24190.018 24190.018 455.03978 455.03978 22000 -7584.4194 -7584.4194 -7670.5552 -7670.5552 333.35473 333.35473 24196.064 24196.064 607.26761 607.26761 Loop time of 16.7821 on 1 procs for 1000 steps with 2000 atoms Performance: 5.148 ns/day, 4.662 hours/ns, 59.587 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.43 | 16.43 | 16.43 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058488 | 0.058488 | 0.058488 | 0.0 | 0.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26269 | 0.26269 | 0.26269 | 0.0 | 1.57 Other | | 0.03057 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464950 ave 464950 max 464950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464950 Ave neighs/atom = 232.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809065378128, Press = 3.74091952431787 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7584.4194 -7584.4194 -7670.5552 -7670.5552 333.35473 333.35473 24196.064 24196.064 607.26761 607.26761 23000 -7586.7652 -7586.7652 -7672.5944 -7672.5944 332.16772 332.16772 24216.235 24216.235 -1317.7247 -1317.7247 Loop time of 17.4472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.952 ns/day, 4.846 hours/ns, 57.316 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.179 | 17.179 | 17.179 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058099 | 0.058099 | 0.058099 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15688 | 0.15688 | 0.15688 | 0.0 | 0.90 Other | | 0.05345 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464066 ave 464066 max 464066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464066 Ave neighs/atom = 232.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012377276331, Press = 2.27741318185262 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7586.7652 -7586.7652 -7672.5944 -7672.5944 332.16772 332.16772 24216.235 24216.235 -1317.7247 -1317.7247 24000 -7584.8232 -7584.8232 -7670.3453 -7670.3453 330.97951 330.97951 24205.707 24205.707 -291.61892 -291.61892 Loop time of 16.5242 on 1 procs for 1000 steps with 2000 atoms Performance: 5.229 ns/day, 4.590 hours/ns, 60.517 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.264 | 16.264 | 16.264 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078211 | 0.078211 | 0.078211 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.90 Other | | 0.03368 | | | 0.20 | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470168 ave 470168 max 470168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470168 Ave neighs/atom = 235.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001520202463, Press = -4.61259062164772 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7628.4622 -7628.4622 -7694.0746 -7694.0746 253.92686 253.92686 24120.555 24120.555 959.55549 959.55549 25000 -7624.7517 -7624.7517 -7692.9546 -7692.9546 263.9524 263.9524 24157.854 24157.854 -1279.2811 -1279.2811 Loop time of 16.9495 on 1 procs for 1000 steps with 2000 atoms Performance: 5.098 ns/day, 4.708 hours/ns, 58.999 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.605 | 16.605 | 16.605 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078426 | 0.078426 | 0.078426 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25281 | 0.25281 | 0.25281 | 0.0 | 1.49 Other | | 0.01369 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471650 ave 471650 max 471650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471650 Ave neighs/atom = 235.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086852453005, Press = -1.19058647026333 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7624.7517 -7624.7517 -7692.9546 -7692.9546 263.9524 263.9524 24157.854 24157.854 -1279.2811 -1279.2811 26000 -7629.4517 -7629.4517 -7694.8029 -7694.8029 252.91587 252.91587 24099.795 24099.795 2285.4579 2285.4579 Loop time of 16.7499 on 1 procs for 1000 steps with 2000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.702 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.359 | 16.359 | 16.359 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099377 | 0.099377 | 0.099377 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26796 | 0.26796 | 0.26796 | 0.0 | 1.60 Other | | 0.0239 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468982 ave 468982 max 468982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468982 Ave neighs/atom = 234.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157362586959, Press = -3.63053193978374 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v.2132 -7585.2132 -7673.9066 -7673.9066 343.25274 343.25274 24221.249 24221.249 -1768.3581 -1768.3581 27000 -7588.8539 -7588.8539 -7673.8883 -7673.8883 329.09195 329.09195 24214.739 24214.739 -1411.8062 -1411.8062 Loop time of 17.8634 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.980 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.598 | 17.598 | 17.598 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040534 | 0.040534 | 0.040534 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19095 | 0.19095 | 0.19095 | 0.0 | 1.07 Other | | 0.03396 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463954 ave 463954 max 463954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463954 Ave neighs/atom = 231.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859488164025, Press = 5.51413163092345 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7588.8539 -7588.8539 -7673.8883 -7673.8883 329.09195 329.09195 24214.739 24214.739 -1411.8062 -1411.8062 28000 -7586.6802 -7586.6802 -7673.9156 -7673.9156 337.61008 337.61008 24164.178 24164.178 2047.1769 2047.1769 Loop time of 17.0689 on 1 procs for 1000 steps with 2000 atoms Performance: 5.062 ns/day, 4.741 hours/ns, 58.586 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.808 | 16.808 | 16.808 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059449 | 0.059449 | 0.059449 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.98 Other | | 0.03368 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464094 ave 464094 max 464094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464094 Ave neighs/atom = 232.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878736242348, Press = 3.61903491103197 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7586.6802 -7586.6802 -7673.9156 -7673.9156 337.61008 337.61008 24164.178 24164.178 2047.1769 2047.1769 29000 -7586.059 -7586.059 -7672.0042 -7672.0042 332.6168 332.6168 24213.727 24213.727 -1080.5033 -1080.5033 Loop time of 17.3982 on 1 procs for 1000 steps with 2000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.477 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.08 | 17.08 | 17.08 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088331 | 0.088331 | 0.088331 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21614 | 0.21614 | 0.21614 | 0.0 | 1.24 Other | | 0.0135 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466982 ave 466982 max 466982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466982 Ave neighs/atom = 233.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939770193637, Press = -0.0783975840334946 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7586.059 -7586.059 -7672.0042 -7672.0042 332.6168 332.6168 24213.727 24213.727 -1080.5033 -1080.5033 30000 -7589.7371 -7589.7371 -7676.3807 -7676.3807 335.32003 335.32003 24224.671 24224.671 -2334.2566 -2334.2566 Loop time of 16.2614 on 1 procs for 1000 steps with 2000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.495 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.054 | 16.054 | 16.054 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058469 | 0.058469 | 0.058469 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13558 | 0.13558 | 0.13558 | 0.0 | 0.83 Other | | 0.01327 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463922 ave 463922 max 463922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463922 Ave neighs/atom = 231.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018104465874, Press = 3.98715378242327 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7589.7371 -7589.7371 -7676.3807 -7676.3807 335.32003 335.32003 24224.671 24224.671 -2334.2566 -2334.2566 31000 -7585.1217 -7585.1217 -7672.1507 -7672.1507 336.81133 336.81133 24172.697 24172.697 1848.148 1848.148 Loop time of 16.1379 on 1 procs for 1000 steps with 2000 atoms Performance: 5.354 ns/day, 4.483 hours/ns, 61.966 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.774 | 15.774 | 15.774 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078141 | 0.078141 | 0.078141 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25161 | 0.25161 | 0.25161 | 0.0 | 1.56 Other | | 0.03387 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462926 ave 462926 max 462926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462926 Ave neighs/atom = 231.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936807645303, Press = 3.41597858748831 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7585.1217 -7585.1217 -7672.1507 -7672.1507 336.81133 336.81133 24172.697 24172.697 1848.148 1848.148 32000 -7586.9991 -7586.9991 -7675.1288 -7675.1288 341.07114 341.07114 24196.232 24196.232 -356.288 -356.288 Loop time of 16.8068 on 1 procs for 1000 steps with 2000 atoms Performance: 5.141 ns/day, 4.669 hours/ns, 59.500 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.561 | 16.561 | 16.561 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080265 | 0.080265 | 0.080265 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.89 Other | | 0.01503 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465860 ave 465860 max 465860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465860 Ave neighs/atom = 232.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864412995964, Press = 1.93729828864519 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7586.9991 -7586.9991 -7675.1288 -7675.1288 341.07114 341.07114 24196.232 24196.232 -356.288 -356.288 33000 -7588.208 -7588.208 -7673.9711 -7673.9711 331.91184 331.91184 24203.445 24203.445 -683.91043 -683.91043 Loop time of 17.0448 on 1 procs for 1000 steps with 2000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.669 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.758 | 16.758 | 16.758 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060245 | 0.060245 | 0.060245 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17065 | 0.17065 | 0.17065 | 0.0 | 1.00 Other | | 0.05551 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465686 ave 465686 max 465686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465686 Ave neighs/atom = 232.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886829378435, Press = 3.2456464167992 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7588.208 -7588.208 -7673.9711 -7673.9711 331.91184 331.91184 24203.445 24203.445 -683.91043 -683.91043 34000 -7582.6882 -7582.6882 -7669.5231 -7669.5231 336.06006 336.06006 24178.901 24178.901 1720.5788 1720.5788 Loop time of 16.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 5.234 ns/day, 4.586 hours/ns, 60.575 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.244 | 16.244 | 16.244 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078922 | 0.078922 | 0.078922 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.91 Other | | 0.03452 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464372 ave 464372 max 464372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464372 Ave neighs/atom = 232.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93679462819, Press = 2.35320571110338 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7582.6882 -7582.6882 -7669.5231 -7669.5231 336.06006 336.06006 24178.901 24178.901 1720.5788 1720.5788 35000 -7587.936 -7587.936 -7672.7685 -7672.7685 328.31048 328.31048 24229.934 24229.934 -2271.2825 -2271.2825 Loop time of 16.7199 on 1 procs for 1000 steps with 2000 atoms Performance: 5.167 ns/day, 4.644 hours/ns, 59.809 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059314 | 0.059314 | 0.059314 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17051 | 0.17051 | 0.17051 | 0.0 | 1.02 Other | | 0.04201 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465554 ave 465554 max 465554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465554 Ave neighs/atom = 232.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980671498433, Press = -0.442590786318924 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7587.936 -7587.936 -7672.7685 -7672.7685 328.31048 328.31048 24229.934 24229.934 -2271.2825 -2271.2825 36000 -7583.8384 -7583.8384 -7670.5449 -7670.5449 335.56291 335.56291 24224.066 24224.066 -1393.8281 -1393.8281 Loop time of 16.7601 on 1 procs for 1000 steps with 2000 atoms Performance: 5.155 ns/day, 4.656 hours/ns, 59.666 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.527 | 16.527 | 16.527 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049852 | 0.049852 | 0.049852 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16944 | 0.16944 | 0.16944 | 0.0 | 1.01 Other | | 0.01426 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462868 ave 462868 max 462868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462868 Ave neighs/atom = 231.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945528162405, Press = 5.59036847388591 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7583.8384 -7583.8384 -7670.5449 -7670.5449 335.56291 335.56291 24224.066 24224.066 -1393.8281 -1393.8281 37000 -7587.9377 -7587.9377 -7672.8548 -7672.8548 328.63794 328.63794 24156.011 24156.011 2822.9299 2822.9299 Loop time of 14.7808 on 1 procs for 1000 steps with 2000 atoms Performance: 5.845 ns/day, 4.106 hours/ns, 67.655 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.559 | 14.559 | 14.559 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059136 | 0.059136 | 0.059136 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1292 | 0.1292 | 0.1292 | 0.0 | 0.87 Other | | 0.03367 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462710 ave 462710 max 462710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462710 Ave neighs/atom = 231.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.009073847529, Press = 2.10105737443654 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7587.9377 -7587.9377 -7672.8548 -7672.8548 328.63794 328.63794 24156.011 24156.011 2822.9299 2822.9299 38000 -7585.4951 -7585.4951 -7671.7944 -7671.7944 333.9873 333.9873 24211.725 24211.725 -753.15575 -753.15575 Loop time of 14.243 on 1 procs for 1000 steps with 2000 atoms Performance: 6.066 ns/day, 3.956 hours/ns, 70.210 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.02 | 14.02 | 14.02 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17127 | 0.17127 | 0.17127 | 0.0 | 1.20 Other | | 0.01332 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466220 ave 466220 max 466220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466220 Ave neighs/atom = 233.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053993544086, Press = 0.333187105520981 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7585.4951 -7585.4951 -7671.7944 -7671.7944 333.9873 333.9873 24211.725 24211.725 -753.15575 -753.15575 39000 -7580.9972 -7580.9972 -7671.3363 -7671.3363 349.62159 349.62159 24228.723 24228.723 -1766.4902 -1766.4902 Loop time of 15.6812 on 1 procs for 1000 steps with 2000 atoms Performance: 5.510 ns/day, 4.356 hours/ns, 63.771 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.353 | 15.353 | 15.353 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 0.75 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.18722 | 0.18722 | 0.18722 | 0.0 | 1.19 Other | | 0.0233 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463506 ave 463506 max 463506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463506 Ave neighs/atom = 231.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060656778735, Press = 3.1508186499447 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7580.9972 -7580.9972 -7671.3363 -7671.3363 349.62159 349.62159 24228.723 24228.723 -1766.4902 -1766.4902 40000 -7587.0179 -7587.0179 -7672.8776 -7672.8776 332.2857 332.2857 24176.332 24176.332 1204.5271 1204.5271 Loop time of 14.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.767 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078679 | 0.078679 | 0.078679 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1667 | 0.1667 | 0.1667 | 0.0 | 1.13 Other | | 0.03379 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463302 ave 463302 max 463302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463302 Ave neighs/atom = 231.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.128158660898, Press = 3.03153304430697 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7587.0179 -7587.0179 -7672.8776 -7672.8776 332.2857 332.2857 24176.332 24176.332 1204.5271 1204.5271 41000 -7580.4078 -7580.4078 -7670.264 -7670.264 347.75245 347.75245 24191.422 24191.422 910.80666 910.80666 Loop time of 12.2701 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.499 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058135 | 0.058135 | 0.058135 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.18618 | 0.18618 | 0.0 | 1.33 Other | | 0.01364 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469038 ave 469038 max 469038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469038 Ave neighs/atom = 234.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.012621443954, Press = -1.31844256029801 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7629.2499 -7629.2499 -7694.0829 -7694.0829 250.91038 250.91038 24129.197 24129.197 364.89771 364.89771 42000 -7626.34 -7626.34 -7692.348 -7692.348 255.45785 255.45785 24143.316 24143.316 -316.34969 -316.34969 Loop time of 13.5265 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.757 hours/ns, 73.929 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.31 | 13.31 | 13.31 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097661 | 0.097661 | 0.097661 | 0.0 | 0.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.78 Other | | 0.01318 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470792 ave 470792 max 470792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470792 Ave neighs/atom = 235.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035860297446, Press = -1.86300144879519 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7626.34 -7626.34 -7692.348 -7692.348 255.45785 255.45785 24143.316 24143.316 -316.34969 -316.34969 43000 -7629.834 -7629.834 -7694.2258 -7694.2258 249.20268 249.20268 24129.646 24129.646 316.11823 316.11823 Loop time of 14.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 5.983 ns/day, 4.011 hours/ns, 69.250 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.244 | 14.244 | 14.244 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077311 | 0.077311 | 0.077311 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10627 | 0.10627 | 0.10627 | 0.0 | 0.74 Other | | 0.01315 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469722 ave 469722 max 469722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469722 Ave neighs/atom = 234.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061686399904, Press = -1.09055608579558 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7629.834 -7629.834 -7694.2258 -7694.2258 249.20268 249.20268 24129.646 24129.646 316.11823 316.11823 44000 -7623.667 -7623.667 -7691.0849 -7691.0849 260.91432 260.91432 24145.02 24145.02 -97.673663 -97.673663 Loop time of 13.862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.140 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 | 13.622 | 13.622 | 13.622 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058659 | 0.058659 | 0.058659 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16798 | 0.16798 | 0.16798 | 0.0 | 1.21 Other | | 0.01347 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470234 ave 470234 max 470234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470234 Ave neighs/atom = 235.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043294047065, Press = -3.61321763860743 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7623.667 -7623.667 -7691.0849 -7691.0849 260.91432 260.91432 24145.02 24145.02 -97.673663 -97.673663 45000 -7627.0911 -7627.0911 -7691.7338 -7691.7338 250.17374 250.17374 24149.89 24149.89 -795.39827 -795.39827 Loop time of 13.6081 on 1 procs for 1000 steps with 2000 atoms Performance: 6.349 ns/day, 3.780 hours/ns, 73.486 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 | 13.393 | 13.393 | 13.393 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038006 | 0.038006 | 0.038006 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1442 | 0.1442 | 0.1442 | 0.0 | 1.06 Other | | 0.03321 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469224 ave 469224 max 469224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469224 Ave neighs/atom = 234.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.142431621986, Press = 0.259906108183507 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7627.0911 -7627.0911 -7691.7338 -7691.7338 250.17374 250.17374 24149.89 24149.89 -795.39827 -795.39827 46000 -7628.887 -7628.887 -7693.6518 -7693.6518 250.64638 250.64638 24121.996 24121.996 847.6615 847.6615 Loop time of 14.7352 on 1 procs for 1000 steps with 2000 atoms Performance: 5.864 ns/day, 4.093 hours/ns, 67.865 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057848 | 0.057848 | 0.057848 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.85 Other | | 0.05322 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470152 ave 470152 max 470152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470152 Ave neighs/atom = 235.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139658953961, Press = -2.11901602754398 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7628.887 -7628.887 -7693.6518 -7693.6518 250.64638 250.64638 24121.996 24121.996 847.6615 847.6615 47000 -7626.0427 -7626.0427 -7692.4452 -7692.4452 256.98473 256.98473 24155.097 24155.097 -1220.1669 -1220.1669 Loop time of 11.1736 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.104 hours/ns, 89.497 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12609 | 0.12609 | 0.12609 | 0.0 | 1.13 Other | | 0.01362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471586 ave 471586 max 471586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471586 Ave neighs/atom = 235.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148271757058, Press = -1.2166163380513 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7626.0427 -7626.0427 -7692.4452 -7692.4452 256.98473 256.98473 24155.097 24155.097 -1220.1669 -1220.1669 48000 -7628.0894 -7628.0894 -7692.9534 -7692.9534 251.03016 251.03016 24110.017 24110.017 1813.2136 1813.2136 Loop time of 13.9547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.191 ns/day, 3.876 hours/ns, 71.661 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 | 13.717 | 13.717 | 13.717 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057678 | 0.057678 | 0.057678 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16679 | 0.16679 | 0.16679 | 0.0 | 1.20 Other | | 0.01333 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469604 ave 469604 max 469604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469604 Ave neighs/atom = 234.802 Neighbor 42106655949, Press = 3.93263498939349 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7592.6336 -7592.6336 -7675.2139 -7675.2139 319.59432 319.59432 24180.703 24180.703 554.38895 554.38895 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 Loop time of 14.3564 on 1 procs for 1000 steps with 2000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.655 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.091 | 14.091 | 14.091 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057674 | 0.057674 | 0.057674 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17443 | 0.17443 | 0.17443 | 0.0 | 1.22 Other | | 0.03314 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466136 ave 466136 max 466136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466136 Ave neighs/atom = 233.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111078169437, Press = 3.68776031372482 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 Loop time of 12.547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.700 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 | 12.323 | 12.323 | 12.323 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082903 | 0.082903 | 0.082903 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.02 Other | | 0.01293 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467708 ave 467708 max 467708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467708 Ave neighs/atom = 233.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.114085287826, Press = 1.78487848181405 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 Loop time of 10.829 on 1 procs for 1000 steps with 2000 atoms Performance: 7.979 ns/day, 3.008 hours/ns, 92.345 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 | 10.67 | 10.67 | 10.67 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038079 | 0.038079 | 0.038079 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10807 | 0.10807 | 0.10807 | 0.0 | 1.00 Other | | 0.01286 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467032 ave 467032 max 467032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467032 Ave neighs/atom = 233.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098331519949, Press = 1.1991488154832 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 Loop time of 15.6023 on 1 procs for 1000 steps with 2000 atoms Performance: 5.538 ns/day, 4.334 hours/ns, 64.093 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.324 | 15.324 | 15.324 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048135 | 0.048135 | 0.048135 | 0.0 | 0.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.21675 | 0.21675 | 0.21675 | 0.0 | 1.39 Other | | 0.01303 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465294 ave 465294 max 465294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465294 Ave neighs/atom = 232.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109986214243, Press = 0.92539717516273 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 Loop time of 15.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 5.520 ns/day, 4.348 hours/ns, 63.885 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.394 | 15.394 | 15.394 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0974 | 0.0974 | 0.0974 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.95 Other | | 0.01286 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465108 ave 465108 max 465108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465108 Ave neighs/atom = 232.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.104260584777, Press = 1.93837135989515 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 Loop time of 15.78 on 1 procs for 1000 steps with 2000 atoms Performance: 5.475 ns/day, 4.383 hours/ns, 63.371 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.482 | 15.482 | 15.482 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079408 | 0.079408 | 0.079408 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20572 | 0.20572 | 0.20572 | 0.0 | 1.30 Other | | 0.01285 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463546 ave 463546 max 463546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463546 Ave neighs/atom = 231.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098972953132, Press = 2.85067623694128 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 Loop time of 15.9101 on 1 procs for 1000 steps with 2000 atoms Performance: 5.431 ns/day, 4.419 hours/ns, 62.853 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078228 | 0.078228 | 0.078228 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18592 | 0.18592 | 0.18592 | 0.0 | 1.17 Other | | 0.01291 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464660 ave 464660 max 464660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464660 Ave neighs/atom = 232.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029333003322, Press = 2.99901191428596 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 Loop time of 15.6638 on 1 procs for 1000 steps with 2000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.841 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.295 | 15.295 | 15.295 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077892 | 0.077892 | 0.077892 | 0.0 | 0.50 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.27749 | 0.27749 | 0.27749 | 0.0 | 1.77 Other | | 0.01306 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466816 ave 466816 max 466816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466816 Ave neighs/atom = 233.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035676317649, Press = 2.18051685801636 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 Loop time of 14.0207 on 1 procs for 1000 steps with 2000 atoms Performance: 6.162 ns/day, 3.895 hours/ns, 71.323 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.781 | 13.781 | 13.781 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078271 | 0.078271 | 0.078271 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.06 Other | | 0.01315 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467080 ave 467080 max 467080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467080 Ave neighs/atom = 233.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.057257864074, Press = 1.22640889855369 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 Loop time of 14.6224 on 1 procs for 1000 steps with 2000 atoms Performance: 5.909 ns/day, 4.062 hours/ns, 68.388 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057523 | 0.057523 | 0.057523 | 0.0 | 0.39 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.14668 | 0.14668 | 0.14668 | 0.0 | 1.00 Other | | 0.01281 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465738 ave 465738 max 465738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465738 Ave neighs/atom = 232.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110627507566, Press = 1.05205632592028 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 Loop time of 15.1555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.701 ns/day, 4.210 hours/ns, 65.983 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.856 | 14.856 | 14.856 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 1.37 Other | | 0.03312 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465782 ave 465782 max 465782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465782 Ave neighs/atom = 232.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132185333059, Press = 1.23937961176808 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 Loop time of 14.4272 on 1 procs for 1000 steps with 2000 atoms Performance: 5.989 ns/day, 4.008 hours/ns, 69.314 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.209 | 14.209 | 14.209 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057515 | 0.057515 | 0.057515 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 1.02 Other | | 0.01346 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464494 ave 464494 max 464494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464494 Ave neighs/atom = 232.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131407616735, Press = 2.55870766761274 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 Loop time of 12.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 7.069 ns/day, 3.395 hours/ns, 81.812 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 | 12.025 | 12.025 | 12.025 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077514 | 0.077514 | 0.077514 | 0.0 | 0.63 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.88 Other | | 0.01297 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464390 ave 464390 max 464390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464390 Ave neighs/atom = 232.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150693142929, Press = 3.28065095989477 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 Loop time of 12.3125 on 1 procs for 1000 steps with 2000 atoms Performance: 7.017 ns/day, 3.420 hours/ns, 81.218 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077675 | 0.077675 | 0.077675 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16772 | 0.16772 | 0.16772 | 0.0 | 1.36 Other | | 0.01303 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465832 ave 465832 max 465832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465832 Ave neighs/atom = 232.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138103650583, Press = 2.18052631411886 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 Loop time of 13.5524 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.788 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 | 13.335 | 13.335 | 13.335 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077895 | 0.077895 | 0.077895 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.78 Other | | 0.0331 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468234 ave 468234 max 468234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468234 Ave neighs/atom = 234.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153131983689, Press = 1.36667945109038 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 Loop time of 14.8445 on 1 procs for 1000 steps with 2000 atoms Performance: 5.820 ns/day, 4.123 hours/ns, 67.365 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.548 | 14.548 | 14.548 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077787 | 0.077787 | 0.077787 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20548 | 0.20548 | 0.20548 | 0.0 | 1.38 Other | | 0.01287 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466004 ave 466004 max 466004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466004 Ave neighs/atom = 233.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166914590635, Press = 0.876254243013944 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 Loop time of 14.0314 on 1 procs for 1000 steps with 2000 atoms Performance: 6.158 ns/day, 3.898 hours/ns, 71.269 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.699 | 13.699 | 13.699 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082189 | 0.082189 | 0.082189 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21662 | 0.21662 | 0.21662 | 0.0 | 1.54 Other | | 0.03389 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466596 ave 466596 max 466596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466596 Ave neighs/atom = 233.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168949352706, Press = 0.898784918096259 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 Loop time of 14.1755 on 1 procs for 1000 steps with 2000 atoms Performance: 6.095 ns/day, 3.938 hours/ns, 70.544 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.907 | 13.907 | 13.907 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057685 | 0.057685 | 0.057685 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 1.40 Other | | 0.01292 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465970 ave 465970 max 465970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465970 Ave neighs/atom = 232.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181824961307, Press = 1.09213364054513 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 Loop time of 11.3186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.633 ns/day, 3.144 hours/ns, 88.350 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057142 | 0.057142 | 0.057142 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 1.48 Other | | 0.01284 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462662 ave 462662 max 462662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462662 Ave neighs/atom = 231.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181431420993, Press = 2.52734134748684 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 Loop time of 13.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.867 hours/ns, 71.842 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 | 13.723 | 13.723 | 13.723 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077547 | 0.077547 | 0.077547 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10583 | 0.10583 | 0.10583 | 0.0 | 0.76 Other | | 0.01282 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463782 ave 463782 max 463782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463782 Ave neighs/atom = 231.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198183444948, Press = 2.27855606938906 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 Loop time of 13.3023 on 1 procs for 1000 steps with 2000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.175 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.044 | 13.044 | 13.044 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078224 | 0.078224 | 0.078224 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16676 | 0.16676 | 0.16676 | 0.0 | 1.25 Other | | 0.01277 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465836 ave 465836 max 465836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465836 Ave neighs/atom = 232.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.20902456794, Press = 1.62552548141551 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 Loop time of 13.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 6.630 ns/day, 3.620 hours/ns, 76.739 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.792 | 12.792 | 12.792 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058481 | 0.058481 | 0.058481 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14734 | 0.14734 | 0.14734 | 0.0 | 1.13 Other | | 0.03325 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465280 ave 465280 max 465280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465280 Ave neighs/atom = 232.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.18407787826, Press = 1.23999778552667 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 Loop time of 14.8395 on 1 procs for 1000 steps with 2000 atoms Performance: 5.822 ns/day, 4.122 hours/ns, 67.388 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.591 | 14.591 | 14.591 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067654 | 0.067654 | 0.067654 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.99 Other | | 0.03275 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467502 ave 467502 max 467502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467502 Ave neighs/atom = 233.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176689194476, Press = 0.274722371947737 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 Loop time of 13.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.855 hours/ns, 72.050 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.602 | 13.602 | 13.602 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098396 | 0.098396 | 0.098396 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 1.05 Other | | 0.0329 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466528 ave 466528 max 466528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466528 Ave neighs/atom = 233.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.203407105808, Press = -0.795374396106813 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 Loop time of 14.7073 on 1 procs for 1000 steps with 2000 atoms Performance: 5.875 ns/day, 4.085 hours/ns, 67.994 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057836 | 0.057836 | 0.057836 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.86 Other | | 0.053 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463512 ave 463512 max 463512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463512 Ave neighs/atom = 231.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.231730470584, Press = 1.07271507074766 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 Loop time of 14.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.807 ns/day, 4.133 hours/ns, 67.211 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.559 | 14.559 | 14.559 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078044 | 0.078044 | 0.078044 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16824 | 0.16824 | 0.16824 | 0.0 | 1.13 Other | | 0.0732 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462702 ave 462702 max 462702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462702 Ave neighs/atom = 231.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266821355849, Press = 1.71481781072206 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 Loop time of 12.3712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.984 ns/day, 3.436 hours/ns, 80.833 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.152 | 12.152 | 12.152 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05819 | 0.05819 | 0.05819 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 1.20 Other | | 0.01309 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464784 ave 464784 max 464784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464784 Ave neighs/atom = 232.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27309995005, Press = 2.27666526655941 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 Loop time of 13.0336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.629 ns/day, 3.620 hours/ns, 76.725 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 | 12.795 | 12.795 | 12.795 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098203 | 0.098203 | 0.098203 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12725 | 0.12725 | 0.12725 | 0.0 | 0.98 Other | | 0.01296 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464866 ave 464866 max 464866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464866 Ave neighs/atom = 232.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268735606086, Press = 2.4000651208901 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 Loop time of 13.9576 on 1 procs for 1000 steps with 2000 atoms Performance: 6.190 ns/day, 3.877 hours/ns, 71.646 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 | 13.739 | 13.739 | 13.739 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098507 | 0.098507 | 0.098507 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.77 Other | | 0.01287 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466738 ave 466738 max 466738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466738 Ave neighs/atom = 233.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278363574816, Press = 1.25342874400334 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 Loop time of 12.0297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.182 ns/day, 3.342 hours/ns, 83.127 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 | 11.81 | 11.81 | 11.81 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058725 | 0.058725 | 0.058725 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12789 | 0.12789 | 0.12789 | 0.0 | 1.06 Other | | 0.03307 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468306 ave 468306 max 468306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468306 Ave neighs/atom = 234.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27954209322, Press = 0.897449950285422 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 Loop time of 13.2119 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.689 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 | 12.993 | 12.993 | 12.993 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038951 | 0.038951 | 0.038951 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 1.27 Other | | 0.01321 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465434 ave 465434 max 465434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465434 Ave neighs/atom = 232.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.297489773824, Press = 0.876515913910581 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 Loop time of 13.2078 on 1 procs for 1000 steps with 2000 atoms Performance: 6.542 ns/day, 3.669 hours/ns, 75.713 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078204 | 0.078204 | 0.078204 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.96 Other | | 0.01272 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465694 ave 465694 max 465694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465694 Ave neighs/atom = 232.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295364666323, Press = 0.897862635595135 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 Loop time of 11.3791 on 1 procs for 1000 steps with 2000 atoms Performance: 7.593 ns/day, 3.161 hours/ns, 87.880 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.219 | 11.219 | 11.219 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037516 | 0.037516 | 0.037516 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.95 Other | | 0.01388 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465412 ave 465412 max 465412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465412 Ave neighs/atom = 232.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246323063256, Press = 1.00456214996882 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 Loop time of 12.8877 on 1 procs for 1000 steps with 2000 atoms Performance: 6.704 ns/day, 3.580 hours/ns, 77.593 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.62 | 12.62 | 12.62 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037816 | 0.037816 | 0.037816 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15667 | 0.15667 | 0.15667 | 0.0 | 1.22 Other | | 0.07324 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463490 ave 463490 max 463490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463490 Ave neighs/atom = 231.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235641792741, Press = 2.04281579815769 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 Loop time of 13.0801 on 1 procs for 1000 steps with 2000 atoms Performance: 6.605 ns/day, 3.633 hours/ns, 76.452 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097313 | 0.097313 | 0.097313 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.81 Other | | 0.04294 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463336 ave 463336 max 463336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463336 Ave neighs/atom = 231.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185328959648, Press = 2.01702448335733 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 Loop time of 13.1233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.200 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 12.912 | 12.912 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091405 | 0.091405 | 0.091405 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10658 | 0.10658 | 0.10658 | 0.0 | 0.81 Other | | 0.01293 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465868 ave 465868 max 465868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465868 Ave neighs/atom = 232.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173498239541, Press = 1.28182722687518 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 Loop time of 14.3049 on 1 procs for 1000 steps with 2000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.906 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.048 | 14.048 | 14.048 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057257 | 0.057257 | 0.057257 | 0.0 | 0.40 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 1.02 Other | | 0.05302 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466016 ave 466016 max 466016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466016 Ave neighs/atom = 233.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143601426055, Press = 1.1739146593001 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 86000 -7597.1171 -7597.1171 -7678.1374 -7678.1374 313.55661 313.55661 24147.23 24147.23 2262.1071 2262.1071 Loop time of 12.025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.185 ns/day, 3.340 hours/ns, 83.160 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 | 11.848 | 11.848 | 11.848 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057514 | 0.057514 | 0.057514 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.88 Other | | 0.01279 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465392 ave 465392 max 465392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465392 Ave neighs/atom = 232.696 Neighbor list builds = 0 Dangerous builds = 0 24182.9726801167 LAMMPS calculation completed