LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 45335.8204157622 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58703.136 -58703.136 -58985.559 -58985.559 273.15 273.15 45335.82 45335.82 6653.8746 6653.8746 1000 -58394.526 -58394.526 -58687.852 -58687.852 283.69424 283.69424 45521.641 45521.641 2781.7035 2781.7035 Loop time of 104.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.831 ns/day, 28.897 hours/ns, 9.613 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 | 103.28 | 103.28 | 103.28 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.12 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.5217 | 0.5217 | 0.5217 | 0.0 | 0.50 Other | | 0.1005 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58394.526 -58394.526 -58687.852 -58687.852 283.69424 283.69424 45521.641 45521.641 2781.7035 2781.7035 2000 -58423.342 -58423.342 -58692.154 -58692.154 259.98539 259.98539 45534.804 45534.804 641.14566 641.14566 Loop time of 104.311 on 1 procs for 1000 steps with 8000 atoms Performance: 0.828 ns/day, 28.975 hours/ns, 9.587 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 | 103.41 | 103.41 | 103.41 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.14 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.6615 | 0.6615 | 0.6615 | 0.0 | 0.63 Other | | 0.09263 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688290.0 ave 688290 max 688290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688290 Ave neighs/atom = 86.036250 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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58464.633 -58464.633 -58716.199 -58716.199 243.30482 243.30482 45521.772 45521.772 399.53992 399.53992 3000 -58453.756 -58453.756 -58713.666 -58713.666 251.37562 251.37562 45517.749 45517.749 1123.1439 1123.1439 Loop time of 105.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.820 ns/day, 29.270 hours/ns, 9.490 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.48 | 104.48 | 104.48 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 0.13 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.69978 | 0.69978 | 0.69978 | 0.0 | 0.66 Other | | 0.05261 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688212.0 ave 688212 max 688212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688212 Ave neighs/atom = 86.026500 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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58453.756 -58453.756 -58713.666 -58713.666 251.37562 251.37562 45517.749 45517.749 1123.1439 1123.1439 4000 -58455.788 -58455.788 -58721.689 -58721.689 257.16988 257.16988 45543.716 45543.716 -1732.2001 -1732.2001 Loop time of 104.931 on 1 procs for 1000 steps with 8000 atoms Performance: 0.823 ns/day, 29.147 hours/ns, 9.530 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.04 | 104.04 | 104.04 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.72562 | 0.72562 | 0.72562 | 0.0 | 0.69 Other | | 0.03258 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688272.0 ave 688272 max 688272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688272 Ave neighs/atom = 86.034000 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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58455.788 -58455.788 -58721.689 -58721.668 278.32684 278.32684 45558.174 45558.174 -1782.6566 -1782.6566 5000 -58418.538 -58418.538 -58695.118 -58695.118 267.49752 267.49752 45563.417 45563.417 -2001.2836 -2001.2836 Loop time of 104.439 on 1 procs for 1000 steps with 8000 atoms Performance: 0.827 ns/day, 29.011 hours/ns, 9.575 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 | 103.62 | 103.62 | 103.62 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.14 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.58308 | 0.58308 | 0.58308 | 0.0 | 0.56 Other | | 0.08286 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688344.0 ave 688344 max 688344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688344 Ave neighs/atom = 86.043000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.214926894859, Press = 121.808019461539 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58418.538 -58418.538 -58695.118 -58695.118 267.49752 267.49752 45563.417 45563.417 -2001.2836 -2001.2836 6000 -58409.517 -58409.517 -58693.128 -58693.128 274.29835 274.29835 45568.364 45568.364 -2288.1469 -2288.1469 Loop time of 102.515 on 1 procs for 1000 steps with 8000 atoms Performance: 0.843 ns/day, 28.476 hours/ns, 9.755 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.82 | 101.82 | 101.82 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 0.13 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.52754 | 0.52754 | 0.52754 | 0.0 | 0.51 Other | | 0.03256 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688350.0 ave 688350 max 688350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688350 Ave neighs/atom = 86.043750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816342975231, Press = -44.3163115720306 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58409.517 -58409.517 -58693.128 -58693.128 274.29835 274.29835 45568.364 45568.364 -2288.1469 -2288.1469 7000 -58419.782 -58419.782 -58700.903 -58700.903 271.89049 271.89049 45534.355 45534.355 598.83951 598.83951 Loop time of 98.0699 on 1 procs for 1000 steps with 8000 atoms Performance: 0.881 ns/day, 27.242 hours/ns, 10.197 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 | 97.73 | 97.73 | 97.73 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078075 | 0.078075 | 0.078075 | 0.0 | 0.08 Output | 5.84e-05 | 5.84e-05 | 5.84e-05 | 0.0 | 0.00 Modify | 0.45304 | 0.45304 | 0.45304 | 0.0 | 0.46 Other | | 0.07639 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688274.0 ave 688274 max 688274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688274 Ave neighs/atom = 86.034250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002804406661, Press = -56.9565659141498 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58461.33 -58461.33 -58723.26 -58723.26 253.32931 253.32931 45536.001 45536.001 -1029.6534 -1029.6534 8000 -58453.421 -58453.421 -58717.825 -58717.825 255.72136 255.72136 45513.448 45513.448 1324.5664 1324.5664 Loop time of 98.3192 on 1 procs for 1000 steps with 8000 atoms Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 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 | 97.282 | 97.282 | 97.282 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13798 | 0.13798 | 0.13798 | 0.0 | 0.14 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.82716 | 0.82716 | 0.82716 | 0.0 | 0.84 Other | | 0.07241 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688204.0 ave 688204 max 688204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688204 Ave neighs/atom = 86.025500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.123207424163, Press = -7.05320057368878 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58453.421 -58453.421 -58717.825 -58717.825 255.72136 255.72136 45513.448 45513.448 1324.5664 1324.5664 9000 -58457.871 -58457.871 -58725.864 -58725.864 259.19265 259.19265 45539.645 45539.645 -1407.0922 -1407.0922 Loop time of 99.2799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.870 ns/day, 27.578 hours/ns, 10.073 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 | 98.505 | 98.505 | 98.505 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097688 | 0.097688 | 0.097688 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.62463 | 0.62463 | 0.62463 | 0.0 | 0.63 Other | | 0.05247 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688250.0 ave 688250 max 688250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688250 Ave neighs/atom = 86.031250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04194803408, Press = -10.9736891864034 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58457.871 -58457.871 -58725.864 -58725.864 259.19265 259.19265 45539.645 45539.645 -1407.0922 -1407.0922 10000 -58459.526 -58459.526 -58719.941 -58719.941 251.86345 251.86345 45515.032 45515.032 1125.6302 1125.6302 Loop time of 98.6671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.876 ns/day, 27.408 hours/ns, 10.135 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 | 97.922 | 97.922 | 97.922 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 0.12 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.57431 | 0.57431 | 0.57431 | 0.0 | 0.58 Other | | 0.05241 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688206.0 ave 688206 max 688206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688206 Ave neighs/atom = 86.025750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.126614345949, Press = -13.0399791593208 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58459.526 -58459.526 -58719.941 -58719.941 251.86345 251.86345 45515.032 45515.032 1125.6302 1125.6302 11000 -58453.242 -58453.242 -58715.823 -58715.823 253.95874 253.95874 45531.718 45531.718 -296.8049 -296.8049 Loop time of 98.4478 on 1 procs for 1000 steps with 8000 atoms Performance: 0.878 ns/day, 27.347 hours/ns, 10.158 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 | 97.733 | 97.733 | 97.733 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077908 | 0.077908 | 0.077908 | 0.0 | 0.08 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.52423 | 0.52423 | 0.52423 | 0.0 | 0.53 Other | | 0.1122 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688248.0 ave 688248 max 688248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688248 Ave neighs/atom = 86.031000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022611302638, Press = 0.476419986292641 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58453.242 -58453.242 -58715.823 -58715.823 253.95874 253.95874 45531.718 45531.718 -296.8049 -296.8049 12000 -58461.028 -58461.028 -58720.21 -58720.21 250.67203 250.67203 45544.461 45544.461 -1889.4105 -1889.4105 Loop time of 98.9308 on 1 procs for 1000 steps with 8000 atoms Performance: 0.873 ns/day, 27.481 hours/ns, 10.108 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.043 | 98.043 | 98.043 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097912 | 0.097912 | 0.097912 | 0.0 | 0.10 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.71718 | 0.71718 | 0.71718 | 0.0 | 0.72 Other | | 0.07265 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688312.0 ave 688312 max 688312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688312 Ave neighs/atom = 86.039000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994747929961, Press = -16.4812673177905 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58461.028 -58461.028 -58720.21 -58720.21 250.67203 250.67203 45544.461 45544.461 -1889.4105 -1889.4105 13000 -58455.142 -58455.142 -58723.923 -58723.923 259.95536 259.95536 45490.726 45490.726 3669.9281 3669.9281 Loop time of 90.1535 on 1 procs for 1000 steps with 8000 atoms Performance: 0.958 ns/day, 25.043 hours/ns, 11.092 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.371 | 89.371 | 89.371 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.61139 | 0.61139 | 0.61139 | 0.0 | 0.68 Other | | 0.05252 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688264.0 ave 688264 max 688264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688264 Ave neighs/atom = 86.033000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906845301184, Press = -1.02080324174097 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58455.142 -58455.142 -58723.923 -58723.923 259.95536 259.95536 45490.726 45490.726 3669.9281 3669.9281 14000 -58463.188 -58463.188 -58721.372 -58721.372 249.70645 249.70645 45537.114 45537.114 -1204.1803 -1204.1803 Loop time of 90.4526 on 1 procs for 1000 steps with 8000 atoms Performance: 0.955 ns/day, 25.126 hours/ns, 11.056 tiimesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.514 | 90.514 | 90.514 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.13 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.54488 | 0.54488 | 0.54488 | 0.0 | 0.60 Other | | 0.0522 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688538.0 ave 688538 max 688538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688538 Ave neighs/atom = 86.067250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810478398188, Press = -1.1195237443211 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58339.054 -58339.054 -58653.133 -58653.133 303.7659 303.7659 45564.872 45564.872 719.02318 719.02318 15000 -58329.314 -58329.314 -58656.609 -58656.609 316.54767 316.54767 45585.776 45585.776 -1139.4346 -1139.4346 Loop time of 95.8731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.901 ns/day, 26.631 hours/ns, 10.430 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.045 | 95.045 | 95.045 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099382 | 0.099382 | 0.099382 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.69627 | 0.69627 | 0.69627 | 0.0 | 0.73 Other | | 0.03248 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688564.0 ave 688564 max 688564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688564 Ave neighs/atom = 86.070500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748562909827, Press = 1.73806905108262 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58329.314 -58329.314 -58656.609 -58656.609 316.54767 316.54767 45585.776 45585.776 -1139.4346 -1139.4346 16000 -58334.04 -58334.04 -58660.026 -58660.026 315.28224 315.28224 45553.922 45553.922 1594.1924 1594.1924 Loop time of 93.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.924 ns/day, 25.986 hours/ns, 10.689 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 | 92.794 | 92.794 | 92.794 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.56503 | 0.56503 | 0.56503 | 0.0 | 0.60 3 Other | | 0.07271 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688250.0 ave 688250 max 688250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688250 Ave neighs/atom = 86.031250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878088332147, Press = -1.66803188077844 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58458.99 -58458.99 -58722.45 -58722.45 254.80883 254.80883 45520.136 45520.136 780.24953 780.24953 17000 -58454.469 -58454.469 -58716.359 -58716.359 253.29073 253.29073 45551.337 45551.337 -2250.4791 -2250.4791 Loop time of 89.5145 on 1 procs for 1000 steps with 8000 atoms Performance: 0.965 ns/day, 24.865 hours/ns, 11.171 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 | 88.662 | 88.662 | 88.662 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14453 | 0.14453 | 0.14453 | 0.0 | 0.16 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.65518 | 0.65518 | 0.65518 | 0.0 | 0.73 Other | | 0.05289 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688250.0 ave 688250 max 688250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688250 Ave neighs/atom = 86.031250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992736973249, Press = -5.8579717701847 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58454.469 -58454.469 -58716.359 -58716.359 253.29073 253.29073 45551.337 45551.337 -2250.4791 -2250.4791 18000 -58458.148 -58458.148 -58714.34 -58714.34 247.77903 247.77903 45491.681 45491.681 3525.4493 3525.4493 Loop time of 78.6824 on 1 procs for 1000 steps with 8000 atoms Performance: 1.098 ns/day, 21.856 hours/ns, 12.709 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.026 | 78.026 | 78.026 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 0.15 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.48556 | 0.48556 | 0.48556 | 0.0 | 0.62 Other | | 0.0524 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688256.0 ave 688256 max 688256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688256 Ave neighs/atom = 86.032000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996786004618, Press = -4.58255773584568 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58458.148 -58458.148 -58714.34 -58714.34 247.77903 247.77903 45491.681 45491.681 3525.4493 3525.4493 19000 -58453.837 -58453.837 -58719.027 -58719.027 256.48248 256.48248 45543.776 45543.776 -1623.1153 -1623.1153 Loop time of 84.3599 on 1 procs for 1000 steps with 8000 atoms Performance: 1.024 ns/day, 23.433 hours/ns, 11.854 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.743 | 83.743 | 83.743 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077879 | 0.077879 | 0.077879 | 0.0 | 0.09 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.50623 | 0.50623 | 0.50623 | 0.0 | 0.60 Other | | 0.03248 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688330.0 ave 688330 max 688330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688330 Ave neighs/atom = 86.041250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986174971319, Press = 1.05233609041539 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58453.837 -58453.837 -58719.027 -58719.027 256.48248 256.48248 45543.776 45543.776 -1623.1153 -1623.1153 20000 -58456.119 -58456.119 -58718.185 -58718.185 253.46101 253.46101 45533.666 45533.666 -612.96375 -612.96375 Loop time of 76.8185 on 1 procs for 1000 steps with 8000 atoms Performance: 1.125 ns/day, 21.338 hours/ns, 13.018 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.284 | 76.284 | 76.284 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077385 | 0.077385 | 0.077385 | 0.0 | 0.10 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.42502 | 0.42502 | 0.42502 | 0.0 | 0.55 Other | | 0.03228 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688266.0 ave 688266 max 688266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688266 Ave neighs/atom = 86.033250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956845153091, Press = -6.3847895729009 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58456.119 -58456.119 -58718.185 -58718.185 253.46101 253.46101 45533.666 45533.666 -612.96375 -612.96375 21000 -58457.975 -58457.975 -58719.808 -58719.808 253.23502 253.23502 45508.454 45508.454 1841.3621 1841.3621 Loop time of 69.1333 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.465 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.49 | 68.49 | 68.49 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076635 | 0.076635 | 0.076635 | 0.0 | 0.11 Output | 6.39e-05 | 6.39e-05 | 6.39e-05 | 0.0 | 0.00 Modify | 0.49491 | 0.49491 | 0.49491 | 0.0 | 0.72 Other | | 0.07218 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688252.0 ave 688252 max 688252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688252 Ave neighs/atom = 86.031500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984724346537, Press = -0.670194851486924 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58457.975 -58457.975 -58719.808 -58719.808 253.23502 253.23502 45508.454 45508.454 1841.3621 1841.3621 22000 -58454.564 -58454.564 -58718.034 -58718.034 254.81882 254.81882 45552.224 45552.224 -2422.5974 -2422.5974 Loop time of 69.3285 on 1 procs for 1000 steps with 8000 atoms Performance: 1.246 ns/day, 19.258 hours/ns, 14.424 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.822 | 68.822 | 68.822 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058824 | 0.058824 | 0.058824 | 0.0 | 0.08 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.41519 | 0.41519 | 0.41519 | 0.0 | 0.60 Other | | 0.03261 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688300.0 ave 688300 max 688300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688300 Ave neighs/atom = 86.037500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958220571335, Press = -2.71533810072173 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58454.564 -58454.564 -58718.034 -58718.034 254.81882 254.81882 45552.224 45552.224 -2422.5974 -2422.5974 23000 -58461.087 -58461.087 -58721.53 -58721.53 251.89148 251.89148 45494.098 45494.098 2989.7957 2989.7957 Loop time of 67.9461 on 1 procs for 1000 steps with 8000 atoms Performance: 1.272 ns/day, 18.874 hours/ns, 14.718 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.48 | 67.48 | 67.48 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057314 | 0.057314 | 0.057314 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.35603 | 0.35603 | 0.35603 | 0.0 | 0.52 Other | | 0.05254 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688240.0 ave 688240 max 688240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688240 Ave neighs/atom = 86.030000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908806800092, Press = -5.70399127742411 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58461.087 -58461.087 -58721.53 -58721.53 251.89148 251.89148 45494.098 45494.098 2989.7957 2989.7957 24000 -58457.93 -58457.93 -58720.174 -58720.174 253.63319 253.63319 45528.286 45528.286 -71.203172 -71.203172 Loop time of 69.6723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.240 ns/day, 19.353 hours/ns, 14.353 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.149 | 69.149 | 69.149 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.08 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.43231 | 0.43231 | 0.43231 | 0.0 | 0.62 Other | | 0.03247 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688258.0 ave 688258 max 688258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688258 Ave neighs/atom = 86.032250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902369034662, Press = 2.82515361299379 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58457.93 -58457.93 -58720.174 -58720.174 253.63319 253.63319 45528.286 45528.286 -71.203172 -71.203172 25000 -58452.463 -58452.463 -58716.212 -58716.212 255.08903 255.08903 45542.246 45542.246 -1312.6286 -1312.6286 Loop time of 65.1924 on 1 procs for 1000 steps with 8000 atoms Performance: 1.325 ns/day, 18.109 hours/ns, 15.339 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.628 | 64.628 | 64.628 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.23 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.3845 | 0.3845 | 0.3845 | 0.0 | 0.59 Other | | 0.03219 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688280.0 ave 688280 max 688280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688280 Ave neighs/atom = 86.035000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868619591128, Press = -3.82289415452484 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58452.463 -58452.463 -58716.212 -58716.212 255.08903 255.08903 45542.246 45542.246 -1312.6286 -1312.6286 26000 -58457.524 -58457.524 -58721.017 -58721.017 254.8408 254.8408 45508.557 45508.557 1708.152 1708.152 Loop time of 56.5212 on 1 procs for 1000 steps with 8000 atoms Performance: 1.529 ns/day, 15.700 hours/ns, 17.692 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.105 | 56.105 | 56.105 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056925 | 0.056925 | 0.056925 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.32652 | 0.32652 | 0.32652 | 0.0 | 0.58 Other | | 0.03232 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688226.0 ave 688226 max 688226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688226 Ave neighs/atom = 86.028250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898495537775, Press = -1.43365863047911 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58457.524 -58457.524 -58721.017 -58721.017 254.8408 254.8408 45508.557 45508.557 1708.152 1708.152 27000 -58450.692 -58450.692 -58715.67 -58715.67 256.27722 256.27722 45544.758 45544.758 -1540.9977 -1540.9977 Loop time of 54.9849 on 1 procs for 1000 steps with 8000 atoms Performance: 1.571 ns/day, 15.274 hours/ns, 18.187 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.531 | 54.531 | 54.531 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058224 | 0.058224 | 0.058224 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.36353 | 0.36353 | 0.36353 | 0.0 | 0.66 Other | | 0.03214 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688272.0 ave 688272 max 688272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688272 Ave neighs/atom = 86.034000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961420626481, Press = -1.25520530818537 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58450.692 -58450.692 -58715.67 -58715.67 256.27722 256.27722 45544.758 45544.758 -1540.9977 -1540.9977 28000 -58456.958 -58456.958 -58718.003 -58718.003 252.4735 252.4735 45515.215 45515.215 1147.4388 1147.4388 Loop time of 56.0452 on 1 procs for 1000 steps with 8000 atoms Performance: 1.542 ns/day, 15.568 hours/ns, 17.843 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.626 | 55.626 | 55.626 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058279 | 0.058279 | 0.058279 | 0.0 | 0.10 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.3282 | 0.3282 | 0.3282 | 0.0 | 0.59 Other | | 0.03243 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688266.0 ave 688266 max 688266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688266 Ave neighs/atom = 86.033250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987646370223, Press = -4.97165883904473 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58456.958 -58456.958 -58718.003 -58718.003 252.4735 252.4735 45515.215 45515.215 1147.4388 1147.4388 29000 -58461.247 -58461.247 -58719.65 -58719.65 249.9174 249.9174 45502.177 45502.177 2243.9124 2243.9124 Loop time of 54.3156 on 1 procs for 1000 steps with 8000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.411 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.898 | 53.898 | 53.898 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056929 | 0.056929 | 0.056929 | 0.0 | 0.10 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.32809 | 0.32809 | 0.32809 | 0.0 | 0.60 Other | | 0.03261 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688282.0 ave 688282 max 688282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688282 Ave neighs/atom = 86.035250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996007452397, Press = 2.7927408956818 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58461.247 -58461.247 -58719.65 -58719.65 249.9174 249.9174 45502.177 45502.177 2243.9124 2243.9124 30000 -58455.846 -58455.846 -58717.958 -58717.958 253.50502 253.50502 45554.115 45554.115 -2593.5389 -2593.5389 Loop time of 54.4827 on 1 procs for 1000 steps with 8000 atoms Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.061 | 54.061 | 54.061 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066087 | 0.066087 | 0.066087 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.32338 | 0.32338 | 0.32338 | 0.0 | 0.59 Other | | 0.03214 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688266.0 ave 688266 max 688266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688266 Ave neighs/atom = 86.033250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977145651108, Press = -2.65415283183292 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58455.846 -58455.846 -58717.958 -58717.958 253.50502 253.50502 45554.115 45554.115 -2593.5389 -2593.5389 31000 -58455.78 -58455.78 -58717.518 -58717.518 253.14329 253.14329 45505.165 45505.165 2109.2689 2109.2689 Loop time of 54.1217 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.034 hours/ns, 18.477 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.694 | 53.694 | 53.694 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076979 | 0.076979 | 0.076979 | 0.0 | 0.14 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.31777 | 0.31777 | 0.31777 | 0.0 | 0.59 Other | | 0.03244 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688236.0 ave 688236 max 688236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688236 Ave neighs/atom = 86.029500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93536576888, Press = -1.88209997493323 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58455.78 -58455.78 -58717.518 -58717.518 253.14329 253.14329 45505.165 45505.165 2109.2689 2109.2689 32000 -58460.579 -58460.579 -58724.272 -58724.272 255.03358 255.03358 45536.6 45536.6 -1080.7331 -1080.7331 Loop time of 53.6159 on 1 procs for 1000 steps with 8000 atoms Performance: 1.611 ns/day, 14.893 hours/ns, 18.651 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.202 | 53.202 | 53.202 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056947 | 0.056947 | 0.056947 | 0.0 | 0.11 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.32501 | 0.32501 | 0.32501 | 0.0 | 0.61 Other | | 0.03231 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688306.0 ave 688306 max 688306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688306 Ave neighs/atom = 86.038250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932351912798, Press = 0.0698230254859409 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58460.579 -58460.579 -58724.272 -58724.272 255.03358 255.03358 45536.6 45536.6 -1080.7331 -1080.7331 33000 -58456.655 -58456.655 -58719.989 -58719.989 254.68689 254.68689 45535.1 45535.1 -805.32797 -805.32797 Loop time of 54.7437 on 1 procs for 1000 steps with 8000 atoms Performance: 1.578 ns/day, 15.207 hours/ns, 18.267 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.343 | 54.343 | 54.343 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057251 | 0.057251 | 0.057251 | 0.0 | 0.10 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.31009 | 0.31009 | 0.31009 | 0.0 | 0.57 Other | | 0.03299 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688250.0 ave 688250 max 688250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688250 Ave neighs/atom = 86.031250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969162519137, Press = -3.51797877977682 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58456.655 -58456.655 -58719.989 -58719.989 254.68689 254.68689 45535.1 45535.1 -805.32797 -805.32797 34000 -58449.066 -58449.066 -58714.666 -58714.666 256.87879 256.87879 45483.547 45483.547 4414.3452 4414.3452 Loop time of 54.5384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.584 ns/day, 15.150 hours/ns, 18.336 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.144 | 54.144 | 54.144 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056737 | 0.056737 | 0.056737 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30495 | 0.30495 | 0.30495 | 0.0 | 0.56 Other | | 0.03221 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688288.0 ave 688288 max 688288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688288 Ave neighs/atom = 86.036000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99911054206, Press = 1.08461610862847 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58449.066 -58449.066 -58714.666 -58714.666 256.87879 256.87879 45483.547 45483.547 4414.3452 4414.3452 35000 -58460.261 -58460.261 -58721.593 -58721.593 252.75008 252.75008 45560.474 45560.474 -3390.3332 -3390.3332 Loop time of 54.0805 on 1 procs for 1000 steps with 8000 atoms Performance: 1.598 ns/day, 15.022 hours/ns, 18.491 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.645 | 53.645 | 53.645 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056683 | 0.056683 | 0.056683 | 0.0 | 0.10 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.3265 | 0.3265 | 0.3265 | 0.0 | 0.60 Other | | 0.0523 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688314.0 ave 688314 max 688314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688314 Ave neighs/atom = 86.039250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029339582459, Press = -1.0338537169722 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58460.261 -58460.261 -58721.593 -58721.593 252.75008 252.75008 45560.474 45560.474 -3390.3332 -3390.3332 36000 -58461.381 -58461.381 -58722.497 -58722.497 252.54187 252.54187 45512.851 45512.851 1000.9512 1000.9512 Loop time of 53.1679 on 1 procs for 1000 steps with 8000 atoms Performance: 1.625 ns/day, 14.769 hours/ns, 18.808 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.772 | 52.772 | 52.772 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056711 | 0.056711 | 0.056711 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.30661 | 0.30661 | 0.30661 | 0.0 | 0.58 Other | | 0.03206 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688202.0 ave 688202 max 688202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688202 Ave neighs/atom = 86.025250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.033002354755, Press = -1.93262053664142 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58461.381 -58461.381 -58722.497 -58722.497 252.54187 252.54187 45512.851 45512.851 1000.9512 1000.9512 37000 -58455.272 -58455.272 -58720.523 -58720.523 256.54048 256.54048 45528.576 45528.576 -192.19232 -192.19232 Loop time of 54.4659 on 1 procs for 1000 steps with 80 atoms Performance: 1.624 ns/day, 14.776 hours/ns, 18.800 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.648 | 52.648 | 52.648 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057101 | 0.057101 | 0.057101 | 0.0 | 0.11 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.45512 | 0.45512 | 0.45512 | 0.0 | 0.86 Other | | 0.03175 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688548.0 ave 688548 max 688548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688548 Ave neighs/atom = 86.068500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950452225883, Press = 0.490183337547763 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58340.157 -58340.157 -58657.419 -58657.419 306.84342 306.84342 45579.116 45579.116 -798.8129 -798.8129 38000 -58325.491 -58325.491 -58648.641 -58648.641 312.53836 312.53836 45567.166 45567.166 728.51462 728.51462 Loop time of 50.5397 on 1 procs for 1000 steps with 8000 atoms Performance: 1.710 ns/day, 14.039 hours/ns, 19.786 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.14 | 50.14 | 50.14 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057471 | 0.057471 | 0.057471 | 0.0 | 0.11 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.30936 | 0.30936 | 0.30936 | 0.0 | 0.61 Other | | 0.03247 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688528.0 ave 688528 max 688528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688528 Ave neighs/atom = 86.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920457699545, Press = 0.297433330209949 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58325.491 -58325.491 -58648.641 -58648.641 312.53836 312.53836 45567.166 45567.166 728.51462 728.51462 39000 -58331.35 -58331.35 -58655.848 -58655.848 313.84154 313.84154 45580.593 45580.593 -849.23971 -849.23971 Loop time of 50.2734 on 1 procs for 1000 steps with 8000 atoms Performance: 1.719 ns/day, 13.965 hours/ns, 19.891 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.872 | 49.872 | 49.872 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05799 | 0.05799 | 0.05799 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.31047 | 0.31047 | 0.31047 | 0.0 | 0.62 Other | | 0.03241 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688538.0 ave 688538 max 688538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688538 Ave neighs/atom = 86.067250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938850812818, Press = -1.32629864473408 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58331.35 -58331.35 -58655.848 -58655.848 313.84154 313.84154 45580.593 45580.593 -849.23971 -849.23971 40000 -58328.004 -58328.004 -58653.139 -58653.139 314.45941 314.45941 45590.523 45590.523 -1516.9227 -1516.9227 Loop time of 50.3271 on 1 procs for 1000 steps with 8000 atoms Performance: 1.717 ns/day, 13.980 hours/ns, 19.870 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.926 | 49.926 | 49.926 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058236 | 0.058236 | 0.058236 | 0.0 | 0.12 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.31093 | 0.31093 | 0.31093 | 0.0 | 0.62 Other | | 0.03209 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688502.0 ave 688502 max 688502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688502 Ave neighs/atom = 86.062750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99088040166, Press = 2.22035745497463 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58328.004 -58328.004 -58653.139 -58653.139 314.45941 314.45941 45590.523 45590.523 -1516.9227 -1516.9227 41000 -58333.174 -58333.174 -58657.679 -58657.679 313.8494 313.8494 45535.966 45535.966 3569.0155 3569.0155 Loop time of 49.835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.438 | 49.438 | 49.438 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056854 | 0.056854 | 0.056854 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.30782 | 0.30782 | 0.30782 | 0.0 | 0.62 Other | | 0.0321 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688502.0 ave 688502 max 688502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688502 Ave neighs00 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785735696273, Press = 3.2121119925077 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58372.268 -58372.268 -58673.099 -58673.099 290.95328 290.95328 45554.794 45554.794 359.12261 359.12261 42000 -58378.395 -58378.395 -58676.638 -58676.638 288.44869 288.44869 45541.322 45541.322 1434.9837 1434.9837 Loop time of 49.0729 on 1 procs for 1000 steps with 8000 atoms Performance: 1.761 ns/day, 13.631 hours/ns, 20.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.678 | 48.678 | 48.678 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056794 | 0.056794 | 0.056794 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.30564 | 0.30564 | 0.30564 | 0.0 | 0.62 Other | | 0.03209 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688458.0 ave 688458 max 688458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688458 Ave neighs/atom = 86.057250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789170259137, Press = 2.30928172855343 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58378.395 -58378.395 -58676.638 -58676.638 288.44869 288.44869 45541.322 45541.322 1434.9837 1434.9837 43000 -58371.786 -58371.786 -58677.611 -58677.611 295.78342 295.78342 45537.088 45537.088 1943.2335 1943.2335 Loop time of 49.3004 on 1 procs for 1000 steps with 8000 atoms Performance: 1.753 ns/day, 13.695 hours/ns, 20.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.907 | 48.907 | 48.907 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056762 | 0.056762 | 0.056762 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.30498 | 0.30498 | 0.30498 | 0.0 | 0.62 Other | | 0.03207 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688496.0 ave 688496 max 688496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688496 Ave neighs/atom = 86.062000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771411251339, Press = 1.41742136040726 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58371.786 -58371.786 -58677.611 -58677.611 295.78342 295.78342 45537.088 45537.088 1943.2335 1943.2335 44000 -58379.7 44000 -58339.639 -58339.639 -58660.362 -58660.362 310.19105 310.19105 45563.564 45563.564 781.4612 781.4612 Loop time of 49.5464 on 1 procs for 1000 steps with 8000 atoms Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.146 | 49.146 | 49.146 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056877 | 0.056877 | 0.056877 | 0.0 | 0.11 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.30949 | 0.30949 | 0.30949 | 0.0 | 0.62 Other | | 0.03376 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688528.0 ave 688528 max 688528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688528 Ave neighs/atom = 86.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98514575684, Press = -0.203183100148866 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58339.639 -58339.639 -58660.362 -58660.362 310.19105 310.19105 45563.564 45563.564 781.4612 781.4612 45000 -58329.476 -58329.476 -58652.693 -58652.693 312.60363 312.60363 45583.883 45583.883 -999.42779 -999.42779 Loop time of 49.9229 on 1 procs for 1000 steps with 8000 atoms Performance: 1.731 ns/day, 13.867 hours/ns, 20.031 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.525 | 49.525 | 49.525 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057965 | 0.057965 | 0.057965 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.30761 | 0.30761 | 0.30761 | 0.0 | 0.62 Other | | 0.03204 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688502.0 ave 688502 max 688502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688502 Ave neighs/atom = 86.062750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968093008147, Press = -0.240657302180565 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58329.476 -58329.476 -58652.693 -58652.693 312.60363 312.60363 45583.883 45583.883 -999.42779 -999.42779 46000 -58321.251 -58321.251 -58649.853 -58649.853 317.81145 317.81145 45572.314 45572.314 422.64461 422.64461 Loop time of 50.882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.698 ns/day, 14.134 hours/ns, 19.653 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.478 | 50.478 | 50.478 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057895 | 0.057895 | 0.057895 | 0.0 | 0.11 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.31147 | 0.31147 | 0.31147 | 0.0 | 0.61 Other | | 0.03412 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688530.0 ave 688530 max 688530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688530 Ave neighs/atom = 86.066250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974319195694, Press = 0.564827969031818 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58321.251 -58321.251 -58649.853 -58649.853 317.81145 317.81145 45572.314 45572.314 422.64461 422.64461 47000 -58331.776 -58331.776 -58654.15 -58654.15 311.78845 311.78845 45573.219 45573.219 -40.544277 -40.544277 Loop time of 50.2672 on 1 procs for 1000 steps with 8000 atoms Performance: 1.719 ns/day, 13.963 hours/ns, 19.894 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.863 | 49.863 | 49.863 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058452 | 0.058452 | 0.058452 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.31276 | 0.31276 | 0.31276 | 0.0 | 0.62 Other | | 0.03257 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688560.0 ave 688560 max 688560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688560 Ave neighs/atom = 86.070000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000909004194, Press = -0.721563663921391 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58331.776 -58331.776 -58654.15 -58654.15 311.78845 311.78845 45573.219 45573.219 -40.544277 -40.544277 48000 -58322.045 -58322.045 -58649.926 -58649.926 317.11438 317.11438 45593.938 45593.938 -1882.0662 -1882.0662 Loop time of 49.9926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.728 ns/day, 13.887 hours/ns, 20.003 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.594 | 49.594 | 49.594 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057717 | 0.057717 | 0.057717 | 0.0 | 0.12 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 0.62 Other | | 0.03254 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688524.0 ave 688524 max 688524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688524 Ave neighs/atom = 86.065500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.039162039692, Press = 0.479127072522037 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58322.045 -58322.045 -58649.926 -58649.926 317.11438 317.11438 45593.938 45593.938 -1882.0662 -1882.0662 49000 -58328.067 -58328.067 -58654.981 -58654.981 316.17927 316.17927 45535.848 45535.848 3714.3312 3714.3312 Loop time of 50.7272 on 1 procs for 1000 steps with 8000 atoms Performance: 1.703 ns/day, 14.091 hours/ns, 19.713 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.324 | 50.324 | 50.324 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057945 | 0.057945 | 0.057945 | 0.0 | 0.11 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.31181 | 0.31181 | 0.31181 | 0.0 | 0.61 Other | | 0.03368 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688538.0 ave 688538 max 688538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688538 Ave neighs/atom = 86.067250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040899123832, Press = 0.630499200389332 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58328.067 -58328.067 -58654.981 -58654.981 316.17927 316.17927 45535.848 45535.848 3714.3312 3714.3312 50000 -58338.036 -58338.036 -58660.699 -58660.699 312.0679 312.0679 45592.23 45592.23 -2123.5656 -2123.5656 Loop time of 50.1795 on 1 procs for 1000 steps with 8000 atoms Performance: 1.722 ns/day, 13.939 hours/ns, 19.928 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.779 | 49.779 | 49.779 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056839 | 0.056839 | 0.056839 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.31077 | 0.31077 | 0.31077 | 0.0 | 0.62 Other | | 0.03242 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688558.0 ave 688558 max 688558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688558 Ave neighs/atom = 86.069750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.02427138051, Press = -1.84553768513038 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58338.036 -58338.036 -58660.699 -58660.699 312.0679 312.0679 45592.23 45592.23 -2123.5656 -2123.5656 51000 -58325.628 -58325.628 -58651.367 -58651.367 315.0421 315.0421 45583.396 45583.396 -772.1068 -772.1068 Loop time of 50.0906 on 1 procs for 1000 steps with 8000 atoms Performance: 1.725 ns/day, 13.914 hours/ns, 19.964 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.69 | 49.69 | 49.69 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057887 | 0.057887 | 0.057887 | 0.0 | 0.12 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.3092 | 0.3092 | 0.3092 | 0.0 | 0.62 Other | | 0.03321 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688448.0 ave 688448 max 688448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688448 Ave neighs/atom = 86.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018717002049, Press = 1.26247706490395 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58325.628 -58325.628 -58651.367 -58651.367 315.0421 315.0421 45583.396 45583.396 -772.1068 -772.1068 52000 -58333.951 -58333.951 -58658.514 -58658.514 313.9057 313.9057 45564.461 45564.461 636.94331 636.94331 Loop time of 47.7274 on 1 procs for 1000 steps with 8000 atoms Performance: 1.810 ns/day, 13.258 hours/ns, 20.952 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.338 | 47.338 | 47.338 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05506 | 0.05506 | 0.05506 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.30328 | 0.30328 | 0.30328 | 0.0 | 0.64 Other | | 0.03116 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688524.0 ave 688524 max 688524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688524 Ave neighs/atom = 86.065500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.036064602981, Press = -0.206397983237243 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58333.951 -58333.951 -58658.514 -58658.514 313.9057 313.9057 45564.461 45564.461 636.94331 636.94331 53000 -58326.728 -58326.728 -58656.361 -58656.361 318.809 318.809 45583.413 45583.413 -857.08637 -857.08637 Loop time of 47.0739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.835 ns/day, 13.076 hours/ns, 21.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI taion | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.23 | 46.23 | 46.23 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054891 | 0.054891 | 0.054891 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.29761 | 0.29761 | 0.29761 | 0.0 | 0.64 Other | | 0.03084 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688424.0 ave 688424 max 688424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688424 Ave neighs/atom = 86.053000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898009238888, Press = 0.736510413015478 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58369.871 -58369.871 -58668.146 -58668.146 288.48079 288.48079 45580.031 45580.031 -2003.8768 -2003.8768 54000 -58369.113 -58369.113 -58668.711 -58668.711 289.7593 289.7593 45580.301 45580.301 -1789.521 -1789.521 Loop time of 44.5981 on 1 procs for 1000 steps with 8000 atoms Performance: 1.937 ns/day, 12.388 hours/ns, 22.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.226 | 44.226 | 44.226 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052829 | 0.052829 | 0.052829 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.65 Other | | 0.02999 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688396.0 ave 688396 max 688396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688396 Ave neighs/atom = 86.049500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893609593203, Press = 1.67942722871324 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58369.113 -58369.113 -58668.711 -58668.711 289.7593 289.7593 45580.301 45580.301 -1789.521 -1789.521 55000 -58372.124 -58372.124 -58677.071 -58677.071 294.93343 294.93343 45562.813 45562.813 -549.67843 -549.67843 Loop time of 44.3339 on 1 procs for 1000 steps with 8000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.964 | 43.964 | 43.964 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052311 | 0.052311 | 0.052311 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.28825 | 0.28825 | 0.28825 | 0.0 | 0.65 Other | | 0.02982 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688412.0 ave 688412 max 688412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688412 Ave neighs/atom = 86.051500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878764820492, Press = 2.59424929862791 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58372.124 -58372.124 -58677.071 -58677.071 294.93343 294.93343 45562.813 45562.813 -549.67843 -549.67843 56000 -58372.456 -58372.456 -58675.776 -58675.776 293.35951 293.35951 45528.178 45528.178 2927.7794 2927.7794 Loop time of 43.9531 on 1 procs for 1000 steps with 8000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.583 | 43.583 | 43.583 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052806 | 0.052806 | 0.052806 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28734 | 0.28734 | 0.28734 | 0.0 | 0.65 Other | | 0.02957 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688440.0 ave 688440 max 688440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688440 Ave neighs/atom = 86.055000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862068830065, Press = 2.89850981606018 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58372.456 -58372.456 -58675.776 -58675.776 293.35951 293.35951 45528.178 45528.178 2927.7794 2927.7794 57000 -58376.81 -58376.81 -58677.234 -58677.234 290.55954 290.55954 45518.788 45518.788 3647.4176 3647.4176 Loop time of 44.3314 on 1 procs for 1000 steps with 8000 atoms Performance: 1.949 ns/day, 12.314 hours/ns, 22.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.961 | 43.961 | 43.961 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052352 | 0.052352 | 0.052352 | 0.0 | 0.12 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.28839 | 0.28839 | 0.28839 | 0.0 | 0.65 Other | | 0.02973 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688494.0 ave 688494 max 688494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688494 Ave neighs/atom = 86.061750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874396793196, Press = 1.16830256591239 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58376.81 -58376.81 -58677.234 -58677.234 290.55954 290.55954 45518.788 45518.788 3647.4176 3647.4176 58000 -58370.185 -58370.185 -58675.401 -58675.401 295.19422 295.19422 45550.506 45550.506 860.56033 860.56033 Loop time of 42.4849 on 1 procs for 1000 steps with 8000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.122 | 42.122 | 42.122 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051494 | 0.051494 | 0.051494 | 0.0 | 0.12 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.28214 | 0.28214 | 0.28214 | 0.0 | 0.66 Other | | 0.02887 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688482.0 ave 688482 max 688482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688482 Ave neighs/atom = 86.060250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89949809293, Press = 0.666178217061273 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58370.185 -58370.185 -58675.401 -58675.401 295.19422 295.19422 45550.506 45550.506 860.56033 860.56033 59000 -58372.054 -58372.054 -58676.087 -58676.087 294.0498 294.0498 45562.09 45562.09 -190.95534 -190.95534 Loop time of 41.3061 on 1 procs for 1000 steps with 8000 atoms Performance: 2.092 ns/day, 11.474 hours/ns, 24.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.949 | 40.949 | 40.949 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050314 | 0.050314 | 0.050314 | 0.0 | 0.12 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.27866 | 0.27866 | 0.27866 | 0.0 | 0.67 Other | | 0.02832 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688446.0 ave 688446 max 688446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688446 Ave neighs/atom = 86.055750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91635464302, Press = 0.554569937980164 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58372.054 -58372.054 -58676.087 -58676.087 294.0498 294.0498 45562.09 45562.09 -190.95534 -190.95534 60000 -58368.371 -58368.371 -58674.496 -58674.496 296.07212 296.07212 45573.64 45573.64 -1261.104 -1261.104 Loop time of 41.5539 on 1 procs for 1000 steps with 8000 atoms Performance: 2.079 ns/day, 11.543 hours/ns, 24.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.197 | 41.197 | 41.197 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050447 | 0.050447 | 0.050447 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.27789 | 0.27789 | 0.27789 | 0.0 | 0.67 Other | | 0.02832 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688426.0 ave 688426 max 688426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688426 Ave neighs/atom = 86.053250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952381740932, Press = 0.744549883416076 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58368.371 -58368.371 -58674.496 -58674.496 296.07212 296.07212 45573.64 45573.64 -1261.104 -1261.104 61000 -58371.42 -58371.42 -58677.796 -58677.796 296.31572 296.31572 45594.095 45594.095 -3433.194 -3433.194 Loop time of 42.8044 on 1 procs for 1000 steps with 8000 atoms Performance: 2.018 ns/day, 11.890 hours/ns, 23.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.441 | 42.441 | 42.441 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051268 | 0.051268 | 0.051268 | 0.0 | 0.12 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.28285 | 0.28285 | 0.28285 | 0.0 | 0.66 Other | | 0.02901 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688412.0 ave 688412 max 688412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688412 Ave neighs/atom = 86.051500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961151666204, Press = 1.42671251142915 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58371.42 -58371.42 -58677.796 -58677.796 296.31572 296.31572 45594.095 45594.095 -3433.194 -3433.194 62000 -58371.642 -58371.642 -58671.623 -58671.623 290.13092 290.13092 45571.603 45571.603 -1149.3125 -1149.3125 Loop time of 42.1404 on 1 procs for 1000 steps with 8000 atoms Performance: 2.050 ns/day, 11.706 hours/ns, 23.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.781 | 41.781 | 41.781 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050605 | 0.050605 | 0.050605 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2806 | 0.2806 | 0.2806 | 0.0 | 0.67 Other | | 0.02857 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688394.0 ave 688394 max 688394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688394 Ave neighs/atom = 86.049250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983502315273, Press = 2.67485033304053 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58371.642 -58371.642 -58671.623 -58671.623 290.13092 290.13092 45571.603 45571.603 -1149.3125 -1149.3125 63000 -58370.943 -58370.943 -58673.376 -58673.376 292.50272 292.50272 45544.561 45544.561 1295.3284 1295.3284 Loop time of 42.2053 on 1 procs for 1000 steps with 8000 atoms Performance: 2.047 ns/day, 11.724 hours/ns, 23.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.846 | 41.846 | 41.846 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050887 | 0.050887 | 0.050887 | 0.0 | 0.12 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.27985 | 0.27985 | 0.27985 | 0.0 | 0.66 Other | | 0.02872 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688438.0 ave 688438 max 688438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688438 Ave neighs/atom = 86.054750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984797542915, Press = 2.10760327804646 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58370.943 -58370.943 -58673.376 -58673.376 292.50272 292.50272 45544.561 45544.561 1295.3284 1295.3284 64000 -58375.193 -58375.193 -58674.035 -58674.035 289.02864 289.02864 45532.744 45532.744 2398.1434 2398.1434 Loop time of 42.9747 on 1 procs for 1000 steps with 8000 atoms Performance: 2.010 ns/day, 11.937 hours/ns, 23.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.612 | 42.612 | 42.612 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051183 | 0.051183 | 0.051183 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.28258 | 0.28258 | 0.28258 | 0.0 | 0.66 Other | | 0.02896 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688526.0 ave 688526 max 688526 min Histogram: 1 0 0 0 0min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688778 Ave neighs/atom = 86.097250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215455992604, Press = -0.298234401607767 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58285.265 -58285.265 -58631.22 -58631.22 334.5956 334.5956 45599.963 45599.963 -1101.3071 -1101.3071 65000 -58293.092 -58293.092 -58635.343 -58635.343 331.01244 331.01244 45574.311 45574.311 1288.943 1288.943 Loop time of 43.1498 on 1 procs for 1000 steps with 8000 atoms Performance: 2.002 ns/day, 11.986 hours/ns, 23.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.786 | 42.786 | 42.786 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0514 | 0.0514 | 0.0514 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.28346 | 0.28346 | 0.28346 | 0.0 | 0.66 Other | | 0.02912 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688622.0 ave 688622 max 688622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688622 Ave neighs/atom = 86.077750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196313412489, Press = 0.950499896452193 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58293.092 -58293.092 -58635.343 -58635.343 331.01244 331.01244 45574.311 45574.311 1288.943 1288.943 66000 -58287.457 -58287.457 -58631.723 -58631.723 332.96092 332.96092 45607.267 45607.267 -1753.8843 -1753.8843 Loop time of 42.5336 on 1 procs for 1000 steps with 8000 atoms Performance: 2.031 ns/day, 11.815 hours/ns, 23.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.172 | 42.172 | 42.172 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050955 | 0.050955 | 0.050955 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.66 Other | | 0.02897 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688672.0 ave 688672 max 688672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688672 Ave neighs/atom = 86.084000 Neighbor list builds = 0 Dangerous builds = 0 45588.6400161661 LAMMPS calculation completed et run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58378.246 -58378.246 -58677.662 -58677.662 289.58356 289.58356 45553.792 45553.792 27.53147 27.53147 67000 -58375.129 -58375.129 -58675.595 -58675.595 290.59919 290.59919 45563.138 45563.138 -622.69979 -622.69979 Loop time of 39.381 on 1 procs for 1000 steps with 8000 atoms Performance: 2.194 ns/day, 10.939 hours/ns, 25.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.033 | 39.033 | 39.033 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048475 | 0.048475 | 0.048475 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27194 | 0.27194 | 0.27194 | 0.0 | 0.69 Other | | 0.02739 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688506.0 ave 688506 max 688506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688506 Ave neighs/atom = 86.063250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031122321797, Press = 0.777097877392636 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58375.129 -58375.129 -58675.595 -58675.595 290.59919 290.59919 45563.138 45563.138 -622.69979 -622.69979 68000 -58366.602 -58366.602 -58672.975 -58672.975 296.31236 296.31236 45566.788 45566.788 -740.94505 -740.94505 Loop time of 40.3662 on 1 procs for 1000 steps with 8000 atoms Performance: 2.140 ns/day, 11.213 hours/ns, 24.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.016 | 40.016 | 40.016 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048786 | 0.048786 | 0.048786 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27389 | 0.27389 | 0.27389 | 0.0 | 0.68 Other | | 0.02765 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688406.0 ave 688406 max 688406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688406 Ave neighs/atom = 86.050750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047397507737, Press = 1.00542832304765 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58366.602 -58366.602 -58672.975 -58672.975 296.31236 296.31236 45566.788 45566.788 -740.94505 -740.94505 69000 -58373.655 -58373.655 -58674.904 -58674.904 291.35645 291.35645 45564.12 45564.12 -809.26581 -809.26581 Loop time of 40.8617 on 1 procs for 1000 steps with 8000 atoms Performance: 2.114 ns/day, 11.350 hours/ns, 24.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.509 | 40.509 | 40.509 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.27562 | 0.27562 | 0.27562 | 0.0 | 0.67 Other | | 0.02767 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688498.0 ave 688498 max 688498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688498 Ave neighs/atom = 86.062250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071679084917, Press = 1.39342922526493 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58373.655 -58373.655 -58674.904 -58674.904 291.35645 291.35645 45564.12 45564.12 -809.26581 -809.26581 70000 -58367.026 -58367.026 -58673.064 -58673.064 295.98842 295.98842 45542.066 45542.066 1606.7089 1606.7089 Loop time of 39.0176 on 1 procs for 1000 steps with 8000 atoms Performance: 2.214 ns/day, 10.838 hours/ns, 25.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.673 | 38.673 | 38.673 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047934 | 0.047934 | 0.047934 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26987 | 0.26987 | 0.26987 | 0.0 | 0.69 Other | | 0.02693 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688458.0 ave 688458 max 688458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688458 Ave neighs/atom = 86.057250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.077594844101, Press = 1.97472106166615 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58367.026 -58367.026 -58673.064 -58673.064 295.98842 295.98842 45542.066 45542.066 1606.7089 1606.7089 71000 -58375.269 -58375.269 -58677.304 -58677.304 292.11708 292.11708 45519.161 45519.161 3562.5482 3562.5482 Loop time of 41.496 on 1 procs for 1000 steps with 8000 atoms Performance: 2.082 ns/day, 11.527 hours/ns, 24.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.141 | 41.141 | 41.141 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27735 | 0.27735 | 0.27735 | 0.0 | 0.67 Other | | 0.02808 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688478.0 ave 688478 max 688478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688478 Ave neighs/atom = 86.059750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092629235636, Press = 1.20903203861852 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58375.269 -58375.269 -58677.304 -58677.304 292.11708 292.11708 45519.161 45519.161 3562.5482 3562.5482 72000 -58373.613 -58373.613 -58673.208 -58673.208 289.7575 289.7575 45538.814 45538.814 2024.2221 2024.2221 Loop time of 40.1692 on 1 procs for 1000 steps with 8000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.819 | 39.819 | 39.819 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049806 | 0.049806 | 0.049806 | 0.0 | 0.12 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.27329 | 0.27329 | 0.27329 | 0.0 | 0.68 Other | | 0.02742 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688510.0 ave 688510 max 688510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688510 Ave neighs/atom = 86.063750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095843134526, Press = 0.337465634369846 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58373.613 -58373.613 -58673.208 -58673.208 289.7575 289.7575 45538.814 45538.814 2024.2221 2024.2221 73000 -58367.629 -58367.629 -58670.976 -58670.976 293.38542 293.38542 45561.908 45561.908 -75.975363 -75.975363 Loop time of 39.9201 on 1 procs for 1000 steps with 8000 atoms Performance: 2.164 ns/day, 11.089 hours/ns, 25.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.571 | 39.571 | 39.571 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048541 | 0.048541 | 0.048541 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27328 | 0.27328 | 0.27328 | 0.0 | 0.68 Other | | 0.02737 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688460.0 ave 688460 max 688460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688460 Ave neighs/atom = 86.057500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098128643949, Press = 0.327280630513118 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58367.629 -58367.629 -58670.976 -58670.976 293.38542 293.38542 45561.908 45561.908 -75.975363 -75.975363 74000 -58371.151 -58371.151 -58673.814 -58673.814 292.7243 292.7243 45565.061 45565.061 -613.15753 -613.15753 Loop time of 40.56 on 1 procs for 1000 steps with 8000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.208 | 40.208 | 40.208 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049005 | 0.049005 | 0.049005 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27522 | 0.27522 | 0.27522 | 0.0 | 0.68 Other | | 0.02781 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688412.0 ave 688412 max 688412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688412 Ave neighs/atom = 86.051500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.105810647511, Press = 0.709537726737942 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58371.151 -58371.151 -58673.814 -58673.814 292.7243 292.7243 45565.061 45565.061 -613.15753 -613.15753 75000 -58371.465 -58371.465 -58673.271 -58673.271 291.89551 291.89551 45562.001 45562.001 -313.48437 -313.48437 Loop time of 39.9603 on 1 procs for 1000 steps with 8000 atoms Performance: 2.162 ns/day, 11.100 hours/ns, 25.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048635 | 0.048635 | 0.048635 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.68 Other | | 0.02734 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688370.0 ave 688370 max 688370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688370 Ave neighs/atom = 86.046250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.123484438458, Press = 0.803300646433494 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58371.465 -58371.465 -58673.271 -58673.271 291.89551 291.89551 45562.001 45562.001 -313.48437 -313.48437 76000 -58378.215 -58378.215 -58682.224 -58682.224 294.02577 294.02577 45556.863 45556.863 -48.092486 -48.092486 Loop time of 38.9777 on 1 procs for 1000 steps with 8000 atoms Performance: 2.217 ns/day, 10.827 hours/ns, 25.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.633 | 38.633 | 38.633 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047947 | 0.047947 | 0.047947 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2699 | 0.2699 | 0.2699 | 0.0 | 0.69 Other | | 0.02697 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688506.0 ave 688506 max 688506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688506 Ave neighs/atom = 86.063250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116582988183, Press = 0.81115756813888 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58378.215 -58378.215 -58682.224 -58682.224 294.02577 294.02577 45556.863 45556.863 -48.092486 -48.092486 77000 -58373.626 -58373.626 -58676.705 -58676.705 293.12647 293.12647 45558.596 45558.596 -37.070115 -37.070115 Loop time of 39.9722 on 1 procs for 1000 steps with 8000 atoms Performance: 2.162 ns/day, 11.103 hours/ns, 25.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048719 | 0.048719 | 0.048719 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.27313 | 0.27313 | 0.27313 | 0.0 | 0.68 Other | | 0.02749 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688378.0 ave 688378 max 688378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688378 Ave neighs/atom = 86.047250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115112247872, Press = 0.775861358382623 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58373.626 -58373.626 -58676.705 -58676.705 293.12647 293.12647 45558.596 45558.596 -37.070115 -37.070115 78000 -58366.288 -58366.288 -58669.87 -58669.87 293.61308 293.61308 45563.194 45563.194 -102.82176 -102.82176 Loop time of 40.5352 on 1 procs for 1000 steps with 8000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.185 | 40.185 | 40.185 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048831 | 0.048831 | 0.048831 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.27406 | 0.27406 | 0.27406 | 0.0 | 0.68 Other | | 0.02768 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688480.0 ave 688480 max 688480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688480 Ave neighs/atom = 86.060000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.118555401397, Press = 0.857424405661655 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58366.288 -58366.288 -58669.87 -58669.87 293.61308 293.61308 45563.194 45563.194 -102.82176 -102.82176 79000 -58374.244 -58374.244 -58678.39 -58678.39 294.15874 294.15874 45548.13 45548.13 964.90682 964.90682 Loop time of 39.8416 on 1 procs for 1000 steps with 8000 atoms Performance: 2.169 ns/day, 11.067 hours/ns, 25.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.494 | 39.494 | 39.494 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048396 | 0.048396 | 0.048396 | 0.0 | 0.12 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2724 | 0.2724 | 0.2724 | 0.0 | 0.68 Other | | 0.0272 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688518.0 ave 688518 max 688518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688518 Ave neighs/atom = 86.064750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136341825409, Press = 1.13097024018068 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58374.244 -58374.244 -58678.39 -58678.39 294.15874 294.15874 45548.13 45548.13 964.90682 964.90682 80000 -58367.64 -58367.64 -58677.49 -58677.49 299.67517 299.67517 45532.916 45532.916 2562.2368 2562.2368 Loop time of 39.9317 on 1 procs for 1000 steps with 8000 atoms Performance: 2.164 ns/day, 11.092 hours/ns, 25.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.584 | 39.584 | 39.584 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04845 | 0.04845 | 0.04845 | 0.0 | 0.12 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.27249 | 0.27249 | 0.27249 | 0.0 | 0.68 Other | | 0.02721 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688492.0 ave 688492 max 688492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688492 Ave neighs/atom = 86.061500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.150782477874, Press = 0.807494246122248 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58367.64 -58367.64 -58677.49 -58677.49 299.67517 299.67517 45532.916 45532.916 2562.2368 2562.2368 81000 -58370.298 -58370.298 -58676.879 -58676.879 296.51358 296.51358 45532.016 45532.016 2652.8971 2652.8971 Loop time of 39.2612 on 1 procs for 1000 steps with 8000 atoms Performance: 2.201 ns/day, 10.906 hours/ns, 25.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.915 | 38.915 | 38.915 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048272 | 0.048272 | 0.048272 | 0.0 | 0.12 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.27036 | 0.27036 | 0.27036 | 0.0 | 0.69 Other | | 0.02703 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688464.0 ave 688464 max 688464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688464 Ave neighs/atom = 86.058000 Neighbor list builds = 0 Dangerous builds = 0 45557.8526231579 LAMMPS calculation completed