LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000627995 secs Initial system volume: 23953.8795587494 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7694.5435 -7694.5435 -7759.9552 -7759.9552 253.15 253.15 23953.88 23953.88 2916.7256 2916.7256 1000 -7628.4945 -7628.4945 -7694.6311 -7694.6311 255.95559 255.95559 24191.839 24191.839 -4161.9134 -4161.9134 Loop time of 19.1488 on 1 procs for 1000 steps with 2000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.223 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.66 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.68 Other | | 0.01674 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7628.4945 -7628.4945 -7694.6311 -7694.6311 255.95559 255.95559 24191.839 24191.839 -4161.9134 -4161.9134 2000 -7626.7077 -7626.7077 -7692.2304 -7692.2304 253.57952 253.57952 24123.714 24123.714 917.25493 917.25493 Loop time of 20.1273 on 1 procs for 1000 steps with 2000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.684 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.893 | 19.893 | 19.893 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064309 | 0.064309 | 0.064309 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.76 Other | | 0.01607 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468730 ave 468730 max 468730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468730 Ave neighs/atom = 234.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7605.536 -7605.536 -7681.4293 -7681.4293 293.71481 293.71481 24154.618 24154.618 974.96947 974.96947 3000 -7609.7041 -7609.7041 -7684.4596 -7684.4596 289.3116 289.3116 24164.896 24164.896 -193.30697 -193.30697 Loop time of 17.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.059 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.295 | 17.295 | 17.295 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063728 | 0.063728 | 0.063728 | 0.0 | 0.36 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.86 Other | | 0.01576 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468396 ave 468396 max 468396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468396 Ave neighs/atom = 234.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7609.7041 -7609.7041 -7684.4596 -7684.4596 289.3116 289.3116 24164.896 24164.896 -193.30697 -193.30697 4000 -7604.8375 -7604.8375 -7681.3113 -7681.3113 295.96162 295.96162 24180.512 24180.512 -526.61544 -526.61544 Loop time of 18.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.685 ns/day, 5.122 hours/ns, 54.229 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072729 | 0.072729 | 0.072729 | 0.0 | 0.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.84 Other | | 0.01566 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467890 ave 467890 max 467890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467890 Ave neighs/atom = 233.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7604.8375 -7604.8375 -7681.3113 -7681.3113 295.96162 295.96162 24180.512 24180.512 -526.61544 -526.61544 5000 -7609.718 -7609.718 -7683.8441 -7683.8441 286.87573 286.87573 24200.919 24200.919 -2515.4847 -2515.4847 Loop time of 19.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.441 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPask timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.571 | 14.571 | 14.571 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049591 | 0.049591 | 0.049591 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14106 | 0.14106 | 0.14106 | 0.0 | 0.95 Other | | 0.04816 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469534 ave 469534 max 469534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469534 Ave neighs/atom = 234.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.482374533895, Press = -1035.40721184989 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7630.496 -7630.496 -7693.4102 -7693.4102 243.48442 243.48442 24114.323 24114.323 1246.2484 1246.2484 6000 -7628.1552 -7628.1552 -7694.6894 -7694.6894 257.49432 257.49432 24150.009 24150.009 -1125.2953 -1125.2953 Loop time of 15.0528 on 1 procs for 1000 steps with 2000 atoms Performance: 5.740 ns/day, 4.181 hours/ns, 66.433 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.803 | 14.803 | 14.803 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06445 | 0.06445 | 0.06445 | 0.0 | 0.43 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.99 Other | | 0.03607 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472672 ave 472672 max 472672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472672 Ave neighs/atom = 236.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908084386816, Press = -34.2315968907401 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7628.1552 -7628.1552 -7694.6894 -7694.6894 257.49432 257.49432 24150.009 24150.009 -1125.2953 -1125.2953 7000 -7625.2516 -7625.2516 -7694.1111 -7694.1111 266.49331 266.49331 24122.507 24122.507 983.03856 983.03856 Loop time of 24.5399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.521 ns/day, 6.817 hours/ns, 40.750 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.126 | 24.126 | 24.126 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081921 | 0.081921 | 0.081921 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28449 | 0.28449 | 0.28449 | 0.0 | 1.16 Other | | 0.0471 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 00 0 0 0 0 0 FullNghs: 467066 ave 467066 max 467066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467066 Ave neighs/atom = 233.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.274387272191, Press = 52.602983624816 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7595.0278 -7595.0278 -7675.6179 -7675.6179 311.89195 311.89195 24163.277 24163.277 1588.1934 1588.1934 8000 -7597.7605 -7597.7605 -7679.4543 -7679.4543 316.16322 316.16322 24174.538 24174.538 287.56893 287.56893 Loop time of 22.3606 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.211 hours/ns, 44.722 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.977 | 21.977 | 21.977 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 0.54 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.24835 | 0.24835 | 0.24835 | 0.0 | 1.11 Other | | 0.01593 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466890 ave 466890 max 466890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466890 Ave neighs/atom = 233.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.93354753861, Press = 27.0015950836933 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7597.7605 -7597.7605 -7679.4543 -7679.4543 316.16322 316.16322 24174.538 24174.538 287.56893 287.56893 9000 -7595.7204 -7595.7204 -7678.0593 -7678.0593 318.65995 318.65995 24178.342 24178.342 281.65925 281.65925 Loop time of 14.7299 on 1 procs for 1000 steps with 2000 atoms Performance: 5.866 ns/day, 4.092 hours/ns, 67.889 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.504 | 14.504 | 14.504 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063556 | 0.063556 | 0.063556 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14704 | 0.14704 | 0.14704 | 0.0 | 1.00 Other | | 0.01568 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466658 ave 466658 max 466658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466658 Ave neighs/atom = 233.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.384966637739, Press = 14.135593679741 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7595.7204 -7595.7204 -7678.0593 -7678.0593 318.65995 318.65995 24178.342 24178.342 281.65925 281.65925 10000 -7593.8465 -7593.8465 -7675.4509 -7675.4509 3167.59679 267.59679 24141.406 24141.406 682.63929 682.63929 Loop time of 17.5168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.088 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.262 | 17.262 | 17.262 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064517 | 0.064517 | 0.064517 | 0.0 | 0.37 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.99 Other | | 0.01584 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469036 ave 469036 max 469036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469036 Ave neighs/atom = 234.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84773400893, Press = 10.9288438427029 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7618.5988 -7618.5988 -7687.7434 -7687.7434 267.59679 267.59679 24141.406 24141.406 682.63929 682.63929 11000 -7616.7645 -7616.7645 -7688.2239 -7688.2239 276.55516 276.55516 24154.134 24154.134 -108.57988 -108.57988 Loop time of 20.805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.065 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.44 | 20.44 | 20.44 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087486 | 0.087486 | 0.087486 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 1.17 Other | | 0.03399 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469770 ave 469770 max 469770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469770 Ave neighs/atom = 234.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161094486397, Press = 12.5960838218371 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7616.7645 -7616.7645 -7688.2239 -7688.2239 276.55516 276.55516 24154.134 24154.134 -108.57988 -108.57988 12000 -7616.1184 -7616.1184 -7685.8121 -7685.8121 269.72184 269.72184 24184.911 24184.911 -1983.2037 -1983.2037 Loop time of 21.2993 on 1 procs for 1000 steps with 2000 atoms Performance: 4.056 ns/day, 5.916 hours/ns, 46.950 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.009 | 21.009 | 21.009 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063635 | 0.063635 | 0.063635 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19058 | 0.19058 | 0.19058 | 0.0 | .07 Other | | 0.01572 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352108469857, Press = 20.9654411446435 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7597.7214 -7597.7214 -7678.6155 -7678.6155 313.06867 313.06867 24210.403 24210.403 -2066.8875 -2066.8875 13000 -7595.575 -7595.575 -7679.4341 -7679.4341 324.5431 324.5431 24172.316 24172.316 530.26766 530.26766 Loop time of 17.0254 on 1 procs for 1000 steps with 2000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.736 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.795 | 16.795 | 16.795 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050358 | 0.050358 | 0.050358 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.97 Other | | 0.0158 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464810 ave 464810 max 464810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464810 Ave neighs/atom = 232.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132886248582, Press = 20.7077005208489 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7595.575 -7595.575 -7679.4341 -7679.4341 324.5431 324.5431 24172.316 24172.316 530.26766 530.26766 14000 -7597.69 -7597.69 -7678.0607 -7678.0607 311.043 311.043 24155.268 24155.268 1772.3138 1772.3138 Loop time of 22.7208 on 1 procs for 1000 steps with 2000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.012 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.329 | 22.329 | 22.329 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25721 | 0.25721 | 0.25721 | 0.0 | 1.13 Other | | 0.01551 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466470 ave 466470 max 466470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466470 Ave neighs/atom = 233.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033409934853, Press = 11.8161888527076 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7597.69 -7597.69 -7678.0607 -7678.0607 311.043 311.043 24155.268 24155.268 1772.3138 1772.3138 15000 -7597.4588 -7597.4588 -7677.0739 -7677.0739 308.11885 308.11885 24167.385 24167.385 1068.7089 1068.7089 Loop time of 14.4509 on 1 procs for 1000 steps with 2000 atoms Performance: 5.979 ns/day, 4.014 hours/ns, 69.200 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.212 | 14.212 | 14.212 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075627 | 0.075627 | 0.075627 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14693 | 0.14693 | 0.14693 | 0.0 | 1.02 Other | | 0.01587 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467230 ave 467230 max 467230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467230 Ave neighs/atom = 233.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.208198761425, Press = 7.65835443245173 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7597.4588 -7597.4588 -7677.0739 -7677.0739 308.11885 308.11885 24167.385 24167.385 1068.7089 1068.7089 16000 -7594.0655 -7594.0655 -7674.0683 -7674.0683 309.6192 309.6192 24177.887 24177.887 950.10199 950.10199 Loop time of 20.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.745 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17103 | 0.17103 | 0.17103 | 0.0 | 0.85 Other | | 0.02881 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466218 ave 466218 max 466218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466218 Ave neighs/atom = 233.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.298501825401, Press = 6.06025217852962 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7594.0655 -7594.0655 -7674.0683 -7674.0683 309.6192 309.6192 24177.887 24177.887 950.10199 950.10199 17000 -7598.4653 -7598.4653 -7677.8379 -7677.8379 307.18022 307.18022 24179.251 24179.251 185.13336 185.13336 Loop time of 15.3924 on 1 procs for 1000 steps with 2000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.967 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.155 | 15.155 | 15.155 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075392 | 0.075392 | 0.075392 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.95 Other | | 0.01565 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465398 ave 465398 max 465398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465398 Ave neighs/atom = 232.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338308472743, Press = 4.30935352544406 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7598.4653 -7598.4653 -7677.8379 -7677.8379 307.18022 307.18022 24179.251 24179.251 185.13336 185.13336 18000 -7593.5052 -7593.5052 -7675.6073 -7675.6073 317.74361 317.74361 24237.916 24237.916 -3448.9918 -3448.9918 Loop time of 14.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.162 ns/day, 3.895 hours/ns, 71.319 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076414 | 0.076414 | 0.076414 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17592 | 0.17592 | 0.17592 | 0.0 | 1.25 Other | | 0.01603 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465430 ave 465430 max 465430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465430 Ave neighs/atom = 232.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.553634241214, Press = 0.879757463266654 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7593.5052 -7593.5052 -7675.6073 -7675.6073 317.74361 317.74361 24237.916 24237.916 -3448.9918 -3448.9918 19000 -7595.3096 -7595.3096 -7674.4032 -7674.4032 306.10014 306.10014 24218.812 24218.812 -2096.8418 -2096.8418 Loop time of 18.1759 on 1 procs for 1000 steps with 2000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.018 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087074 | 0.087074 | 0.087074 | 0.0 | 0.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18155 | 0.18155 | 0.18155 | 0.0 | 1.00 Other | | 0.016 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6025 ave 6025 max 6025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463342 ave 463342 max 463342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463342 Ave neighs/atom = 231.671 Neighbor list builds = 0 Dangerous builds = 0 flag: emp = 273.255558685254, Press = -1.27984496438345 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7615.9797 -7615.9797 -7688.3419 -7688.3419 280.0491 280.0491 24168.462 24168.462 -1196.4389 -1196.4389 20000 -7615.9883 -7615.9883 -7687.0215 -7687.0215 274.90564 274.90564 24121.412 24121.412 2180.7804 2180.7804 Loop time of 29.3475 on 1 procs for 1000 steps with 2000 atoms Performance: 2.944 ns/day, 8.152 hours/ns, 34.074 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.823 | 28.823 | 28.823 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085523 | 0.085523 | 0.085523 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38738 | 0.38738 | 0.38738 | 0.0 | 1.32 Other | | 0.05145 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468542 ave 468542 max 468542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468542 Ave neighs/atom = 234.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233218041348, Press = 3.2038396787165 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7615.9883 -7615.9883 -7687.0215 -7687.0215 274.90564 274.90564 24121.412 24121.412 2180.7804 2180.7804 21000 -7620.3517 -7620.3517 -7689.6535 -7689.6535 268.20485 268.20485 24154.32 24154.32 -528.21048 -528.21048 Loop time of 14.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 5.778 ns/day, 4.154 hours/ns, 66.874 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.717 | 14.717 | 14.717 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051231 | 0.051231 | 0.051231 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15508 | 0.15508 | 0.15508 | 0.0 | 1.04 Other | | 0.0298 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470644 ave 470644 max 470644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470644 Ave neighs/atom = 235.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181068516813, Press = 6.35204873205293 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7620.3517 -7620.3517 -7689.6535 -7689.6535 268.20485 268.20485 24154.32 24154.32 -528.21048 -528.21048 22000 -7616.7724 -7616.7724 -7687.4121 -7687.4121 273.38304 273.38304 24180.723 24180.723 -1954.5609 -1954.5609 Loop time of 14.4673 on 1 procs for 1000 steps with 2000 atoms Performance: 5.972 ns/day, 4.019 hours/ns, 69.121 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.261 | 14.261 | 14.261 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051255 | 0.051255 | 0.051255 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13927 | 0.13927 | 0.13927 | 0.0 | 0.96 Other | | 0.01554 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469524 ave 469524 max 469524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469524 Ave neighs/atom = 234.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.067444442007, Press = 0.823796275083423 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7616.7724 -7616.7724 -7687.4121 -7687.4121 273.38304 273.38304 24180.723 24180.723 -1954.5609 -1954.5609 23000 -7620.8905 -7620.8905 -7690.1225 -7690.1225 267.93523 267.93523 24122.147 24122.147 1642.1072 1642.1072 Loop time of 14.3703 on 1 procs for 1000 steps with 2000 atoms Performance: 6.012 ns/day, 3.992 hours/ns, 69.588 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052272 | 0.052272 | 0.052272 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 1.07 Other | | 0.01651 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467650 ave 467650 max 467650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467650 Ave neighs/atom = 233.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979908932551, Press = 1.45378597916478 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7620.8905 -7620.8905 -7690.1225 -7690.1225 267.93523 267.93523 24122.147 24122.147 1642.1072 1642.1072 24000 -7617.3192 -7617.3192 -7686.615 -7686.615 268.18207 268.18207 24145.788 24145.788 503.53479 503.53479 Loop time of 14.6813 on 1 procs for 1000 steps with 2000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.114 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.413 | 14.413 | 14.413 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091478 | 0.091478 | 0.091478 | 0.0 | 0.62 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 1.10 Other | | 0.016 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470756 ave 470756 max 470756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470756 Ave neighs/atom = 235.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948242345873, Press = 3.76134746824184 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7617.3192 -7617.3192 -7686.615 -7686.615 268.18207 268.18207 24145.788 24145.788 503.53479 503.53479 25000 -7619.3732 -7619.3732 -7688.3581 -7688.3581 266.97878 266.97878 24159.287 24159.287 -668.67206 -668.67206 Loop time of 25.7012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.362 ns/day, 7.139 hours/ns, 38.909 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.266 | 25.266 | 25.266 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24616 | 0.24616 | 0.24616 | 0.0 | 0.96 Other | | 0.06205 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469864 ave 469864 max 469864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469864 Ave neighs/atom = 234.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031096958026, Press = 2.01397359848803 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7619.3732 -7619.3732 -7688.3581 -7688.3581 266.97878 266.97878 24159.287 24159.287 -668.67206 -668.67206 26000 -7616.6969 -7616.6969 -7690.8784 -7690.8784 287.09005 287.09005 24144.889 24144.889 137.87861 137.87861 Loop time of 13.7658 on 1 procs for 1000 steps with 2000 atoms Performance: 6.276 ns/day, 3.824 hours/ns, 72.644 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080897 | 0.080897 | 0.080897 | 0.0 | 0.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18008 | 0.18008 | 0.18008 | 0.0 | 1.31 Other | | 0.0284 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468694 ave 468694 max 468694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468694 Ave neighs/atom = 234.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.071989346192, Press = 1.27595698939212 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7616.6969 -7616.6969 -7690.8784 -7690.8784 287.09005 287.09005 24144.889 24144.889 137.87861 137.87861 27000 -7615.3962 -7615.3962 -7688.4915 -7688.4915 282.8865 282.8865 24142.266 24142.266 684.50537 684.50537 Loop time of 17.2667 on 1 procs for 1000 steps with 2000 atoms Performance: 5.004 ns/day, 4.796 hours/ns, 57.915 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.037 | 17.037 | 17.037 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088621 | 0.088621 | 0.088621 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12402 | 0.12402 | 0.12402 | 0.0 | 0.72 Other | | 0.01658 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469942 ave 469942 max 469942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469942 Ave neighs/atom = 234.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.140074805672, Press = 2.00425948521088 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7615.3962 -7615.3962 -7688.4915 -7688.4915 282.8865 282.8865 24142.266 24142.266 684.50537 684.50537 28000 -7617.5742 -7617.5742 -7688.4313 -7688.4313 274.22446 274.22446 24168.796 24168.796 -1317.3699 -1317.3699 Loop time of 19.8145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.360 ns/day, 5.504 hours/ns, 50.468 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.518 | 19.518 | 19.518 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080149 | 0.080149 | 0.080149 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20059 | 0.20059 | 0.20059 | 0.0 | 1.01 Other | | 0.01585 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469732 ave 469732 max 469732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469732 Ave neighs/atom = 234.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.134966965068, Press = 3.36724637167479 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7617.5742 -7617.5742 -7688.4313 -7688.4313 274.22446 274.22446 24168.796 24168.796 -1317.3699 -1317.3699 29000 -7616.9656 -7616.9656 -7687.308 -7687.308 272.23242 272.23242 24179.739 24179.739 -1927.2388 -1927.2388 Loop time of 15.7393 on 1 procs for 1000 steps with 2000 atoms Performance: 5.489 ns/day, 4.372 hours/ns, 63.535 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.514 | 15.514 | 15.514 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07499 | 0.07499 | 0.07499 | 0.0 | 0.48 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.85 Other | | 0.01585 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468566 ave 468566 max 468566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468566 Ave neighs/atom = 234.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.115605696593, Press = -1.57605857466389 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7616.9656 -7616.9656 -7687.308 -7687.308 272.23242 272.23242 24179.739 24179.739 -1927.2388 -1927.2388 30000 -7620.496 -7620.496 -7689.0454 -7689.0454 265.29352 265.29352 24119.57 24119.57 1906.3353 1906.3353 Loop time of 14.5183 on 1 procs for 1000 steps with 2000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.879 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.296 | 14.296 | 14.296 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075803 | 0.075803 | 0.075803 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.91 Other | | 0.01533 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467710 ave 467710 max 467710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467710 Ave neighs/atom = 233.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04543467196, Press = 1.1562877926306 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7620.496 -7620.496 -7689.0454 -7689.0454 265.29352 265.29352 24119.57 24119.57 1906.3353 1906.3353 31000 -7617.3034 -7617.3034 -7687.5721 -7687.5721 271.94716 271.94716 24152.113 24152.113 -83.093961 -83.093961 Loop time of 15.7117 on 1 procs for 1000 steps with 2000 atoms Performance: 5.499 ns/day, 4.364 hours/ns, 63.647 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.443 | 15.443 | 15.443 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098395 | 0.098395 | 0.098395 | 0.0 | 0.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.98 Other | | 0.01585 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470972 ave 470972 max 470972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470972 Ave neighs/atom = 235.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001136723299, Press = 2.44011173429948 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7617.3034 -7617.3034 -7687.5721 -7687.5721 271.94716 271.94716 24152.113 24152.113 -83.093961 -83.093961 32000 -7616.4133 -7616.4133 -7686.2662 -7686.2662 270.3378 270.3378 24160.717 24160.717 -427.55005 -427.55005 Loop time of 13.8264 on 1 procs for 1000 steps with 2000 atoms Performance: 6.249 ns/day, 3.841 hours/ns, 72.325 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.623 | 13.623 | 13.623 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063964 | 0.063964 | 0.063964 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12413 | 0.12413 | 0.12413 | 0.0 | 0.90 Other | | 0.01567 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469504 ave 469504 max 469504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469504 Ave neighs/atom = 234.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930236677379, Press = 1.16438972046624 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7616.4133 -7616.4133 -7686.2662 -7686.2662 270.3378 270.3378 24160.717 24160.717 -427.55005 -427.55005 33000 -7619.5137 -7619.5137 -7687.441 -7687.441 262.88578 262.88578 24140.75 24140.75 523.73247 523.73247 Loop time of 17.8004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.854 ns/day, 4.945 hours/ns, 56.178 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.476 | 17.476 | 17.476 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17281 | 0.17281 | 0.17281 | 0.0 | 0.97 Other | | 0.04598 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468744 ave 468744 max 468744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468744 Ave neighs/atom = 234.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928334911712, Press = 0.768292537348262 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7619.5137 -7619.5137 -7687.441 -7687.441 262.88578 262.88578 24140.75 24140.75 523.73247 523.73247 34000 -7615.0526 -7615.0526 -7685.665 -7685.665 273.27731 273.27731 24149.075 24149.075 561.77586 561.77586 Loop time of 17.0856 on 1 procs for 1000 steps with 2000 atoms Performance: 5.057 ns/day, 4.746 hours/ns, 58.529 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.859 | 16.859 | 16.859 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064077 | 0.064077 | 0.064077 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.86 Other | | 0.01595 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470102 ave 470102 max 470102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470102 Ave neighs/atom = 235.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997110045231, Press = 1.68412328534092 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7615.0526 -7615.0526 -7685.665 -7685.665 273.27731 273.27731 24149.075 24149.075 561.77586 561.77586 35000 -7617.9317 -7617.9317 -7686.5353 -7686.5353 265.50277 265.50277 24154.318 24154.318 -129.10123 -129.10123 Loop time of 18.1232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.178 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.845 | 17.845 | 17.845 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065006 | 0.065006 | 0.065006 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18376 | 0.18376 | 0.18376 | 0.0 | 1.01 Other | | 0.02897 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468668 ave 468668 max 468668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468668 Ave neighs/atom = 234.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004818974065, Press = 2.05189773884105 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7617.9317 -7617.9317 -7686.5353 -7686.5353 265.50277 265.50277 24154.318 24154.318 -129.10123 -129.10123 36000 -7619.0198 -7619.0198 -7688.9271 -7688.9271 270.54848 270.54848 24169.015 24169.015 -1362.5327 -1362.5327 Loop time of 16.9204 on 1 procs for 1000 steps with 2000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.100 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.674 | 16.674 | 16.674 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069225 | 0.069225 | 0.069225 | 0.0 | 0.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.96 Other | | 0.01593 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6017 ave 6017 max 6017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469302 ave 469302 max 469302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469302 Aveof neighbors = 471420 Ave neighs/atom = 235.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.023081782808, Press = -2.02448983962845 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7627.5875 -7627.5875 -7693.7909 -7693.7909 256.21412 256.21412 24147.881 24147.881 -899.92704 -899.92704 37000 -7630.2953 -7630.2953 -7692.9138 -7692.9138 242.34006 242.34006 24119.56 24119.56 1166.1031 1166.1031 Loop time of 15.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.692 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.998 | 14.998 | 14.998 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053173 | 0.053173 | 0.053173 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15511 | 0.15511 | 0.15511 | 0.0 | 1.02 Other | | 0.01577 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470050 ave 470050 max 470050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470050 Ave neighs/atom = 235.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956992649553, Press = -1.66133408313491 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7630.2953 -7630.2953 -7692.9138 -7692.9138 242.34006 242.34006 24119.56 24119.56 1166.1031 1166.1031 38000 -7628.732 -7628.732 -7694.3604 -7694.3604 253.98871 253.98871 24162.947 24162.947 -2035.3994 -2035.3994 Loop time of 13.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 6.186 ns/day, 3.880 hours/ns, 71.594 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051593 | 0.051593 | 0.051593 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12339 | 0.12339 | 0.12339 | 0.0 | 0.88 Other | | 0.01597 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470688 ave 470688 max 470688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470688 Ave neighs/atom = 235.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952382926231, Press = -1.96118365391401 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7628.732 -7628.732 -7694.3604 -7694.3604 253.98871 253.98871 24162.947 24162.947 -2035.3994 -2035.3994 39000 -7629.9805 -7629.9805 -7694.0344 -7694.0344 247.89535 247.89535 24095.735 24095.735 2706.4088 2706.4088 Loop time of 15.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 5.629 ns/day, 4.264 hours/ns, 65.146 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.138 | 15.138 | 15.138 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05422 | 0.05422 | 0.05422 | 0.0 | 0.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1409 | 0.1409 | 0.1409 | 0.0 | 0.92 Other | | 0.0166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469146 ave 469146 max 469146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469146 Ave neighs/atom = 234.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911468582809, Press = -0.804132006896554 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7629.9805 -7629.9805 -7694.0344 -7694.0344 247.89535 247.89535 24095.735 24095.735 2706.4088 2706.4088 40000 -7625.6906 -7625.6906 -7692.481 -7692.481 258.48571 258.48571 24153.744 24153.744 -980.81852 -980.81852 Loop time of 15.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 5.712 ns/day, 4.202 hours/ns, 66.114 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.833 | 14.833 | 14.833 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.75 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 1.08 Other | | 0.01622 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472034 ave 472034 max 472034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472034 Ave neighs/atom = 236.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968258771145, Press = -2.4213522081435 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7625.6906 -7625.6906 -7692.481 -7692.481 258.48571 258.48571 24153.744 24153.744 -980.81852 -980.81852 41000 -7629.2499 -7629.2499 -7694.0829 -7694.0829 250.91038 250.91038 24129.197 24129.197 364.89771 364.89771 Loop time of 13.2578 on 1 procs for 1000 steps with 2000 atoms Performance: 6.517 ns/day, 3.683 hours/ns, 75.427 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 | 13.044 | 13.044 | 13.044 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054296 | 0.054296 | 0.054296 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14325 | 0.14325 | 0.14325 | 0.0 | 1.08 Other | | 0.01611 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469038 ave 469038 max 469038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469038 Ave neighs/atom = 234.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.012621443954, Press = -1.31844256029801 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7629.2499 -7629.2499 -7694.0829 -7694.0829 250.91038 250.91038 24129.197 24129.197 364.89771 364.89771 42000 -7626.34 -7626.34 -7692.348 -7692.348 255.45785 255.45785 24143.316 24143.316 -316.34969 -316.34969 Loop time of 15.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 5.710 ns/day, 4.203 hours/ns, 66.084 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.908 | 14.908 | 14.908 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063076 | 0.063076 | 0.063076 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.96 Other | | 0.01566 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470792 ave 470792 max 470792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470792 Ave neighs/atom = 235.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035860297446, Press = -1.86300144879519 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7626.34 -7626.34 -7692.348 -7692.348 255.45785 255.45785 24143.316 24143.316 -316.34969 -316.34969 43000 -7629.834 -7629.834 -7694.2258 -7694.2258 249.20268 249.20268 24129.646 24129.646 316.11823 316.11823 Loop time of 13.5124 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.006 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062973 | 0.062973 | 0.062973 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 1.01 Other | | 0.01567 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469722 ave 469722 max 469722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469722 Ave neighs/atom = 234.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061686399904, Press = -1.09055608579558 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7629.834 -7629.834 -7694.2258 -7694.2258 249.20268 249.20268 24129.646 24129.646 316.11823 316.11823 44000 -7623.667 -7623.667 -7691.0849 -7691.0849 260.91432 260.91432 24145.02 24145.02 -97.673663 -97.673663 Loop time of 14.0798 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.911 hours/ns, 71.024 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051149 | 0.051149 | 0.051149 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18862 | 0.18862 | 0.18862 | 0.0 | 1.34 Other | | 0.01628 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470234 ave 470234 max 470234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470234 Ave neighs/atom = 235.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043294047065, Press = -3.61321763860743 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7623.667 -7623.667 -7691.0849 -7691.0849 260.91432 260.91432 24145.02 24145.02 -97.673663 -97.673663 45000 -7627.0911 -7627.0911 -7691.7338 -7691.7338 250.17374 250.17374 24149.89 24149.89 -795.39827 -795.39827 Loop time of 12.9321 on 1 procs for 1000 steps with 2000 atoms Performance: 6.681 ns/day, 3.592 hours/ns, 77.327 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 | 12.693 | 12.693 | 12.693 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063904 | 0.063904 | 0.063904 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 1.13 Other | | 0.02854 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469224 ave 469224 max 469224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469224 Ave neighs/atom = 234.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.142431621986, Press = 0.259906108183507 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7627.0911 -7627.0911 -7691.7338 -7691.7338 250.17374 250.17374 24149.89 24149.89 -795.39827 -795.39827 46000 -7628.887 -7628.887 -7693.6518 -7693.6518 250.64638 250.64638 24121.996 24121.996 847.6615 847.6615 Loop time of 17.6579 on 1 procs for 1000 steps with 2000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.632 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.338 | 17.338 | 17.338 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.73 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17468 | 0.17468 | 0.17468 | 0.0 | 0.99 Other | | 0.01674 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470152 ave 470152 max 470152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470152 Ave neighs/atom = 235.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139658953961, Press = -2.11901602754398 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7628.887 -7628.887 -7693.6518 -7693.6518 250.64638 250.64638 24121.996 24121.996 847.6615 847.6615 47000 -7626.0427 -7626.0427 -7692.4452 -7692.4452 256.98473 256.98473 24155.097 24155.097 -1220.1669 -1220.1669 Loop time of 14.4169 on 1 procs for 1000 steps with 2000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.363 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.198 | 14.198 | 14.198 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079876 | 0.079876 | 0.079876 | 0.0 | 0.55 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.85 Other | | 0.01607 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471586 ave 471586 max 471586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471586 Ave neighs/atom = 235.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148271757058, Press = -1.2166163380513 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7626.0427 -7626.0427 -7692.4452 -7692.4452 256.98473 256.98473 24155.097 24155.097 -1220.1669 -1220.1669 48000 -7628.0894 -7628.0894 -7692.9534 -7692.9534 251.03016 251.03016 24110.017 24110.017 1813.2136 1813.2136 Loop time of 16.4664 on 1 procs for 1000 steps with 2000 atoms Performance: 5.247 ns/day, 4.574 hours/ns, 60.730 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.257 | 16.257 | 16.257 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051749 | 0.051749 | 0.051749 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.86 Other | | 0.01647 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469604 ave 469604 max 469604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469604 Ave neighs/atom = 234.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.115063402011, Press = -1.35711146980284 Setting up Verlet run ... e step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7592.6336 -7592.6336 -7675.2139 -7675.2139 319.59432 319.59432 24180.703 24180.703 554.38895 554.38895 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 Loop time of 13.2657 on 1 procs for 1000 steps with 2000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.383 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064537 | 0.064537 | 0.064537 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.91 Other | | 0.0157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466136 ave 466136 max 466136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466136 Ave neighs/atom = 233.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111078169437, Press = 3.68776031372482 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 Loop time of 12.4478 on 1 procs for 1000 steps with 2000 atoms Performance: 6.941 ns/day, 3.458 hours/ns, 80.335 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052408 | 0.052408 | 0.052408 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1246 | 0.1246 | 0.1246 | 0.0 | 1.00 Other | | 0.0163 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467708 ave 467708 max 467708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467708 Ave neighs/atom = 233.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.114085287826, Press = 1.78487848181405 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 Loop time of 13.912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.210 ns/day, 3.864 hours/ns, 71.880 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.678 | 13.678 | 13.678 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051599 | 0.051599 | 0.051599 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 1.10 Other | | 0.02908 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467032 ave 467032 max 467032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467032 Ave neighs/atom = 233.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098331519949, Press = 1.1991488154832 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 Loop time of 11.8463 on 1 procs for 1000 steps with 2000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.415 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.657 | 11.657 | 11.657 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050001 | 0.050001 | 0.050001 | 0.0 | 0.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 1.04 Other | | 0.01573 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465294 ave 465294 max 465294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465294 Ave neighs/atom = 232.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109986214243, Press = 0.92539717516273 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 Loop time of 12.1144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.132 ns/day, 3.365 hours/ns, 82.546 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049453 | 0.049453 | 0.049453 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.99 Other | | 0.01542 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465108 ave 465108 max 465108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465108 Ave neighs/atom = 232.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.104260584777, Press = 1.93837135989515 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 Loop time of 12.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 7.183 ns/day, 3.341 hours/ns, 83.140 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13263 | 0.13263 | 0.13263 | 0.0 | 1.10 Other | | 0.01559 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463546 ave 463546 max 463546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463546 Ave neighs/atom = 231.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098972953132, Press = 2.85067623694128 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 Loop time of 11.8077 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.691 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.62 | 11.62 | 11.62 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049861 | 0.049861 | 0.049861 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 1.04 Other | | 0.01573 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464660 ave 464660 max 464660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464660 Ave neighs/atom = 232.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029333003322, Press = 2.99901191428596 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 Loop time of 11.7264 on 1 procs for 1000 steps with 2000 atoms Performance: 7.368 ns/day, 3.257 hours/ns, 85.278 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 | 11.54 | 11.54 | 11.54 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049419 | 0.049419 | 0.049419 | 0.0 | 0.42 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 1.03 Other | | 0.01554 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466816 ave 466816 max 466816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466816 Ave neighs/atom = 233.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035676317649, Press = 2.18051685801636 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 Loop time of 11.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.180 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.691 | 11.691 | 11.691 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050275 | 0.050275 | 0.050275 | 0.0 | 0.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 1.03 Other | | 0.01586 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467080 ave 467080 max 467080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467080 Ave neighs/atom = 233.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.057257864074, Press = 1.22640889855369 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 Loop time of 11.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.687 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.619 | 11.619 | 11.619 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050381 | 0.050381 | 0.050381 | 0.0 | 0.43 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.12293 | 0.12293 | 0.12293 | 0.0 | 1.04 Other | | 0.01548 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465738 ave 465738 max 465738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465738 Ave neighs/atom = 232.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110627507566, Press = 1.05205632592028 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 Loop time of 11.574 on 1 procs for 1000 steps with 2000 atoms Performance: 7.465 ns/day, 3.215 hours/ns, 86.401 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 | 11.39 | 11.39 | 11.39 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049235 | 0.049235 | 0.049235 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1194 | 0.1194 | 0.1194 | 0.0 | 1.03 Other | | 0.01533 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465782 ave 465782 max 465782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465782 Ave neighs/atom = 232.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132185333059, Press = 1.23937961176808 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 Loop time of 11.3905 on 1 procs for 1000 steps with 2000 atoms Performance: 7.585 ns/day, 3.164 hours/ns, 87.793 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048298 | 0.048298 | 0.048298 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.04 Other | | 0.01513 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464494 ave 464494 max 464494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464494 Ave neighs/atom = 232.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131407616735, Press = 2.55870766761274 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 Loop time of 12.2273 on 1 procs for 1000 steps with 2000 atoms Performance: 7.066 ns/day, 3.396 hours/ns, 81.784 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050902 | 0.050902 | 0.050902 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12577 | 0.12577 | 0.12577 | 0.0 | 1.03 Other | | 0.01601 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464390 ave 464390 max 464390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464390 Ave neighs/atom = 232.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150693142929, Press = 3.28065095989477 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 Loop time of 11.6762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.400 ns/day, 3.243 hours/ns, 85.644 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.49 | 11.49 | 11.49 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050535 | 0.050535 | 0.050535 | 0.0 | 0.43 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.12059 | 0.12059 | 0.12059 | 0.0 | 1.03 Other | | 0.01546 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465832 ave 465832 max 465832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465832 Ave neighs/atom = 232.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138103650583, Press = 2.18052631411886 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 Loop time of 11.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.224 ns/day, 3.322 hours/ns, 83.616 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.769 | 11.769 | 11.769 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050665 | 0.050665 | 0.050665 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 1.03 Other | | 0.01588 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468234 ave 468234 max 468234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468234 Ave neighs/atom = 234.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153131983689, Press = 1.36667945109038 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 Loop time of 11.4378 on 1 procs for 1000 steps with 2000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.429 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049133 | 0.049133 | 0.049133 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11963 | 0.11963 | 0.11963 | 0.0 | 1.05 Other | | 0.01517 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466004 ave 466004 max 466004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466004 Ave neighs/atom = 233.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166914590635, Press = 0.876254243013944 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 Loop time of 11.7796 on 1 procs for 1000 steps with 2000 atoms Performance: 7.335 ns/day, 3.272 hours/ns, 84.893 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051255 | 0.051255 | 0.051255 | 0.0 | 0.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 1.04 Other | | 0.01568 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466596 ave 466596 max 466596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466596 Ave neighs/atom = 233.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168949352706, Press = 0.898784918096259 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 Loop time of 11.698 on 1 procs for 1000 steps with 2000 atoms Performance: 7.386 ns/day, 3.249 hours/ns, 85.484 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.512 | 11.512 | 11.512 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049522 | 0.049522 | 0.049522 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12072 | 0.12072 | 0.12072 | 0.0 | 1.03 Other | | 0.01545 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465970 ave 465970 max 465970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465970 Ave neighs/atom = 232.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181824961307, Press = 1.09213364054513 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 Loop time of 11.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.586 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050535 | 0.050535 | 0.050535 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 1.02 Other | | 0.01589 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462662 ave 462662 max 462662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462662 Ave neighs/atom = 231.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181431420993, Press = 2.52734134748684 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 Loop time of 11.5034 on 1 procs for 1000 steps with 2000 atoms Performance: 7.511 ns/day, 3.195 hours/ns, 86.931 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 | 11.321 | 11.321 | 11.321 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048794 | 0.048794 | 0.048794 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11857 | 0.11857 | 0.11857 | 0.0 | 1.03 Other | | 0.01537 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463782 ave 463782 max 463782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463782 Ave neighs/atom = 231.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198183444948, Press = 2.27855606938906 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 Loop time of 11.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.446 ns/day, 3.223 hours/ns, 86.179 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 | 11.42 | 11.42 | 11.42 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049334 | 0.049334 | 0.049334 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 1.03 Other | | 0.01537 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465836 ave 465836 max 465836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465836 Ave neighs/atom = 232.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.20902456794, Press = 1.62552548141551 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 Loop time of 11.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.100 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 | 11.564 | 11.564 | 11.564 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050292 | 0.050292 | 0.050292 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12076 | 0.12076 | 0.12076 | 0.0 | 1.03 Other | | 0.01548 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465280 ave 465280 max 465280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465280 Ave neighs/atom = 232.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.18407787826, Press = 1.23999778552667 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 Loop time of 11.723 on 1 procs for 1000 steps with 2000 atoms Performance: 7.370 ns/day, 3.256 hours/ns, 85.302 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 | 11.537 | 11.537 | 11.537 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049711 | 0.049711 | 0.049711 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.12076 | 0.12076 | 0.12076 | 0.0 | 1.03 Other | | 0.01572 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467502 ave 467502 max 467502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467502 Ave neighs/atom = 233.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176689194476, Press = 0.274722371947737 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 Loop time of 11.6866 on 1 procs for 1000 steps with 2000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.568 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 | 11.501 | 11.501 | 11.501 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05006 | 0.05006 | 0.05006 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12001 | 0.12001 | 0.12001 | 0.0 | 1.03 Other | | 0.01551 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466528 ave 466528 max 466528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466528 Ave neighs/atom = 233.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.203407105808, Press = -0.795374396106813 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 Loop time of 11.5639 on 1 procs for 1000 steps with 2000 atoms Performance: 7.472 ns/day, 3.212 hours/ns, 86.476 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 | 11.38 | 11.38 | 11.38 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048905 | 0.048905 | 0.048905 | 0.0 | 0.42 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.11913 | 0.11913 | 0.11913 | 0.0 | 1.03 Other | | 0.01533 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463512 ave 463512 max 463512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463512 Ave neighs/atom = 231.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.231730470584, Press = 1.07271507074766 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 Loop time of 11.8911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.096 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.7 | 11.7 | 11.7 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050621 | 0.050621 | 0.050621 | 0.0 | 0.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12457 | 0.12457 | 0.12457 | 0.0 | 1.05 Other | | 0.01591 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462702 ave 462702 max 462702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462702 Ave neighs/atom = 231.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266821355849, Press = 1.71481781072206 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 Loop time of 11.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.256 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.681 | 11.681 | 11.681 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05023 | 0.05023 | 0.05023 | 0.0 | 0.42 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 1.02 Other | | 0.01581 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464784 ave 464784 max 464784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464784 Ave neighs/atom = 232.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27309995005, Press = 2.27666526655941 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 Loop time of 12.0142 on 1 procs for 1000 steps with 2000 atoms Performance: 7.192 ns/day, 3.337 hours/ns, 83.235 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05099 | 0.05099 | 0.05099 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 1.03 Other | | 0.01601 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464866 ave 464866 max 464866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464866 Ave neighs/atom = 232.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268735606086, Press = 2.4000651208901 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 Loop time of 12.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 7.196 ns/day, 3.335 hours/ns, 83.287 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.816 | 11.816 | 11.816 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051398 | 0.051398 | 0.051398 | 0.0 | 0.43 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 1.02 Other | | 0.01604 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466738 ave 466738 max 466738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466738 Ave neighs/atom = 233.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278363574816, Press = 1.25342874400334 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 Loop time of 11.5651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.471 ns/day, 3.213 hours/ns, 86.467 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.379 | 11.379 | 11.379 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049686 | 0.049686 | 0.049686 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 1.04 Other | | 0.01547 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468306 ave 468306 max 468306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468306 Ave neighs/atom = 234.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27954209322, Press = 0.897449950285422 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 Loop time of 11.7732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.939 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050105 | 0.050105 | 0.050105 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 1.03 Other | | 0.01573 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465434 ave 465434 max 465434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465434 Ave neighs/atom = 232.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.297489773824, Press = 0.876515913910581 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 Loop time of 11.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.341 ns/day, 3.269 hours/ns, 84.961 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.583 | 11.583 | 11.583 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05088 | 0.05088 | 0.05088 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12071 | 0.12071 | 0.12071 | 0.0 | 1.03 Other | | 0.0155 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465694 ave 465694 max 465694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465694 Ave neighs/atom = 232.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295364666323, Press = 0.897862635595135 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 Loop time of 12.0365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.178 ns/day, 3.343 hours/ns, 83.080 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 | 11.847 | 11.847 | 11.847 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050502 | 0.050502 | 0.050502 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 1.03 Other | | 0.01591 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465412 ave 465412 max 465412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465412 Ave neighs/atom = 232.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246323063256, Press = 1.00456214996882 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 Loop time of 11.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.490 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 | 11.789 | 11.789 | 11.789 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050258 | 0.050258 | 0.050258 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 1.02 Other | | 0.01581 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463490 ave 463490 max 463490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463490 Ave neighs/atom = 231.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235641792741, Press = 2.04281579815769 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 Loop time of 11.7067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.380 ns/day, 3.252 hours/ns, 85.421 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 | 11.52 | 11.52 | 11.52 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050169 | 0.050169 | 0.050169 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 1.04 Other | | 0.01557 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463336 ave 463336 max 463336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463336 Ave neighs/atom = 231.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185328959648, Press = 2.01702448335733 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 Loop time of 11.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.452 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.383 | 11.383 | 11.383 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04942 | 0.04942 | 0.04942 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11935 | 0.11935 | 0.11935 | 0.0 | 1.03 Other | | 0.01527 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465868 ave 465868 max 465868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465868 Ave neighs/atom = 232.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173498239541, Press = 1.28182722687518 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 Loop time of 11.7127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.254 hours/ns, 85.377 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 | 11.524 | 11.524 | 11.524 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04995 | 0.04995 | 0.04995 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 1.05 Other | | 0.01544 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466016 ave 466016 max 466016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466016 Ave neighs/atom = 233.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143601426055, Press = 1.1739146593001 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 86000 -7597.1171 -7597.1171 -7678.1374 -7678.1374 313.55661 313.55661 24147.23 24147.23 2262.1071 2262.1071 Loop time of 11.8048 on 1 procs for 1000 steps with 2000 atoms Performance: 7.319 ns/day, 3.279 hours/ns, 84.712 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.616 | 11.616 | 11.616 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050991 | 0.050991 | 0.050991 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 1.03 Other | | 0.01595 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465392 ave 465392 max 465392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465392 Ave neighs/atom = 232.696 Neighbor list builds = 0 Dangerous builds = 0 24182.9726801167 LAMMPS calculation completed