LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000481129 secs Initial system volume: 48192.2822398585 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12980.932 -12980.932 -13132.465 -13132.465 293.15 293.15 48192.282 48192.282 3358.4683 3358.4683 1000 -12818.327 -12818.327 -12973.308 -12973.308 299.82106 299.82106 48703.257 48703.257 -1032.3908 -1032.3908 Loop time of 30.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.865 ns/day, 8.376 hours/ns, 33.164 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.694 | 29.694 | 29.694 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30418 | 0.30418 | 0.30418 | 0.0 | 1.01 Other | | 0.02163 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12818.327 -12818.327 -12973.308 -12973.308 299.82106 299.82106 48703.257 48703.257 -1032.3908 -1032.3908 2000 -12830.57 -12830.57 -12975.259 -12975.259 279.91169 279.91169 48635.492 48635.492 385.19777 385.19777 Loop time of 33.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.354 hours/ns, 29.696 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.163 | 33.163 | 33.163 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094173 | 0.094173 | 0.094173 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38555 | 0.38555 | 0.38555 | 0.0 | 1.14 Other | | 0.03174 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708950 ave 708950 max 708950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708950 Ave neighs/atom = 177.238 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12830.57 -12830.57 -12975.259 -12975.259 279.91169 279.91169 48635.492 48635.492 385.19777 385.19777 3000 -12824.452 -12824.452 -12973.323 -12973.323 287.99999 287.99999 48604.386 48604.386 1455.307 1455.307 Loop time of 34.054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.459 hours/ns, 29.365 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.543 | 33.543 | 33.543 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35469 | 0.35469 | 0.35469 | 0.0 | 1.04 Other | | 0.04178 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709258 ave 709258 max 709258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709258 Ave neighs/atom = 177.315 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12824.452 -12824.452 -12973.323 -12973.323 287.99999 287.99999 48604.386 48604.386 1455.307 1455.307 4000 -12827.356 -12827.356 -12981.748 -12981.748 298.68097 298.68097 48676.071 48676.071 -1121.566 -1121.566 Loop time of 37.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.326 hours/ns, 26.900 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.603 | 36.603 | 36.603 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.43 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.37024 | 0.37024 | 0.37024 | 0.0 | 1.00 Other | | 0.04174 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709506 ave 709506 max 709506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709506 Ave neighs/atom = 177.376 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12827.356 -12827.356 -12981.748 -12981.748 298.68097 298.68097 48676.071 48676.071 -1121.566 -1121.566 5000 -12828.069 -12828.069 -12981.738 -12981.738 297.28437 297.28437 48661.094 48661.094 -368.17032 -368.17032 Loop time of 40.8336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.116 ns/day, 11.343 hours/ns, 24.490 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.095 | 40.095 | 40.095 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.56219 | 0.56219 | 0.56219 | 0.0 | 1.38 Other | | 0.02183 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708772 ave 708772 max 708772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708772 Ave neighs/atom = 177.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 289.35338571158, Press = 704.122305901983 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12828.069 -12828.069 -12981.738 -12981.738 297.28437 297.28437 48661.094 48661.094 -368.17032 -368.17032 6000 -12824.042 -12824.042 -12978.07 -12978.07 297.97679 297.97679 48681.159 48681.159 -954.5465 -954.5465 Loop time of 41.2619 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.462 hours/ns, 24.235 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.53 | 40.53 | 40.53 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48234 | 0.48234 | 0.48234 | 0.0 | 1.17 Other | | 0.08228 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709138 ave 709138 max 709138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709138 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.614243615004, Press = 7.91940656876604 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12824.042 -12824.042 -12978.07 -12978.07 297.97679 297.97679 48681.159 48681.159 -954.5465 -954.5465 7000 -12829.155 -12829.155 -12978.924 -12978.924 289.73809 289.73809 48588.532 48588.532 1576.1076 1576.1076 Loop time of 46.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.847 | 45.847 | 45.847 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62342 | 0.62342 | 0.62342 | 0.0 | 1.33 Other | | 0.08199 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708606 ave 708606 max 708606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708606 Ave neighs/atom = 177.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.987727885487, Press = 19.3529209232943 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12829.155 -12829.155 -12978.924 -12978.924 289.73809 289.73809 48588.532 48588.532 1576.1076 1576.1076 8000 -12825.184 -12825.184 -12976.249 -12976.249 292.24727 292.24727 48674.46 48674.46 -718.23741 -718.23741 Loop time of 46.6182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.949 hours/ns, 21.451 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.807 | 45.807 | 45.807 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.57343 | 0.57343 | 0.57343 | 0.0 | 1.23 Other | | 0.1022 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709682 ave 709682 max 709682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709682 Ave neighs/atom = 177.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903868535569, Press = -5.48510862080757 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12825.184 -12825.184 -12976.249 -12976.249 292.24727 292.24727 48674.46 48674.46 -718.23741 -718.23741 9000 -12829.161 -12829.161 -12980.672 -12980.672 293.10859 293.10859 48670.357 48670.357 -974.20732 -974.20732 Loop time of 45.3191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.066 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.649 | 44.649 | 44.649 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21561 | 0.21561 | 0.21561 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43239 | 0.43239 | 0.43239 | 0.0 | 0.95 Other | | 0.02188 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708654 ave 708654 max 708654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708654 Ave neighs/atom = 177.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.663159060749, Press = 8.30104825635456 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12829.161 -12829.161 -12980.672 -12980.672 293.10859 293.10859 48670.357 48670.357 -974.20732 -974.20732 10000 -12824.167 -12824.167 -12977.312 -12977.312 296.26927 296.26927 48653.994 48653.994 -129.42761 -129.42761 Loop time of 46.2946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.860 hours/ns, 21.601 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.745 | 45.745 | 45.745 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.29 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.37233 | 0.37233 | 0.37233 | 0.0 | 0.80 Other | | 0.04164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708864 ave 708864 max 708864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708864 Ave neighs/atom = 177.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72804181486, Press = 11.0823765502765 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12824.167 -12824.167 -12977.312 -12977.312 296.26927 296.26927 48653.994 48653.994 -129.42761 -129.42761 11000 -12829.67 -12829.67 -12979.984 -12979.984 290.79307 290.79307 48591.451 48591.451 1496.4979 1496.4979 Loop time of 47.0854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.079 hours/ns, 21.238 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.258 | 46.258 | 46.258 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.59072 | 0.59072 | 0.59072 | 0.0 | 1.25 Other | | 0.06186 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709104 ave 709104 max 709104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709104 Ave neighs/atom = 177.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794590257463, Press = -1.40913304841025 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12829.67 -12829.67 -12979.984 -12979.984 290.79307 290.79307 48591.451 48591.451 1496.4979 1496.4979 12000 -12823.578 -12823.578 -12974.279 -12974.279 291.54021 291.54021 48680.86 48680.86 -844.08271 -844.08271 Loop time of 46.2611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.850 hours/ns, 21.616 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.514 | 45.514 | 45.514 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57055 | 0.57055 | 0.57055 | 0.0 | 1.23 Other | | 0.06173 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709346 ave 709346 max 709346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709346 Ave neighs/atom = 177.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710776254471, Press = 3.31866169938346 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12823.578 -12823.578 -12974.279 -12974.279 291.54021 291.54021 48680.86 48680.86 -844.08271 -844.08271 13000 -12829.173 -12829.173 -12979.995 -12979.995 291.77556 291.77556 48650.663 48650.663 -175.63218 -175.63218 Loop time of 45.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.790 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.019 | 45.019 | 45.019 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22953 | 0.22953 | 0.22953 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58176 | 0.58176 | 0.58176 | 0.0 | 1.27 Other | | 0.06192 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708740 ave 708740 max 708740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708740 Ave neighs/atom = 177.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711647655663, Press = 2.55248783695581 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12829.173 -12829.173 -12979.995 -12979.995 291.77556 291.77556 48650.663 48650.663 -175.63218 -175.63218 14000 -12827.734 -12827.734 -12975.402 -12975.402 285.67354 285.67354 48653.421 48653.421 33.378107 33.378107 Loop time of 43.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.201 hours/ns, 22.767 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.073 | 43.073 | 43.073 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19499 | 0.19499 | 0.19499 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59202 | 0.59202 | 0.59202 | 0.0 | 1.35 Other | | 0.06228 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708962 ave 708962 max 708962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708962 Ave neighs/atom = 177.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70820461098, Press = -1.78323863765277 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12827.734 -12827.734 -12975.402 -12975.402 285.67354 285.67354 48653.421 48653.421 33.378107 33.378107 15000 -12823.881 -12823.881 -12977 -12977 296.22028 296.22028 48757.873 48757.873 -3092.1299 -3092.1299 Loop time of 43.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.001 ns/day, 11.997 hours/ns, 23.155 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.619 | 42.619 | 42.619 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19467 | 0.19467 | 0.19467 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29171 | 0.29171 | 0.29171 | 0.0 | 0.68 Other | | 0.082 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709414 ave 709414 max 709414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709414 Ave neighs/atom = 177.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.62273520776, Press = 3.82787763642263 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12823.881 -12823.881 -12977 -12977 296.22028 296.22028 48757.873 48757.873 -3092.1299 -3092.1299 16000 -12832.284 -12832.284 -12980.384 -12980.384 286.50837 286.50837 48592.344 48592.344 1215.8112 1215.8112 Loop time of 42.6775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.432 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.055 | 42.055 | 42.055 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18501 | 0.18501 | 0.18501 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37573 | 0.37573 | 0.37573 | 0.0 | 0.88 Other | | 0.06184 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708344 ave 708344 max 708344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708344 Ave neighs/atom = 177.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.600948937976, Press = 4.82889687387772 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12832.284 -12832.284 -12980.384 -12980.384 286.50837 286.50837 48592.344 48592.344 1215.8112 1215.8112 17000 -12826.83 -12826.83 -12976.751 -12976.751 290.03416 290.03416 48637.324 48637.324 242.92138 242.92138 Loop time of 43.4289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.064 hours/ns, 23.026 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.819 | 42.819 | 42.819 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17472 | 0.17472 | 0.17472 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41566 | 0.41566 | 0.41566 | 0.0 | 0.95 Other | | 0.04222 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708944 ave 708944 max 708944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708944 Ave neighs/atom = 177.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.268489748047, Press = 0.315507633551868 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12851.019 -12851.019 -12992.228 -12992.228 273.17791 273.17791 48630.657 48630.657 -685.15635 -685.15635 18000 -12846.629 -12846.629 -12987.225 -12987.225 271.99401 271.99401 48684.752 48684.752 -1977.1954 -1977.1954 Loop time of 43.3779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.049 hours/ns, 23.053 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.601 | 42.601 | 42.601 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17977 | 0.17977 | 0.17977 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47429 | 0.47429 | 0.47429 | 0.0 | 1.09 Other | | 0.1224 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708860 ave 708860 max 708860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708860 Ave neighs/atom = 177.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186790938599, Press = 2.52151388537589 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12846.629 -12846.629 -12987.225 -12987.225 271.99401 271.99401 48684.752 48684.752 -1977.1954 -1977.1954 19000 -12852.123 -12852.123 -12989.377 -12989.377 265.52836 265.52836 48632.917 48632.917 -712.10608 -712.10608 Loop time of 44.1248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.257 hours/ns, 22.663 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.22 | 43.22 | 43.22 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13465 | 0.13465 | 0.13465 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.72765 | 0.72765 | 0.72765 | 0.0 | 1.65 Other | | 0.04259 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708594 ave 708594 max 708594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708594 Ave neighs/atom = 177.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.115666031307, Press = 2.39562130753299 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12852.123 -12852.123 -12989.377 -12989.377 265.52836 265.52836 48632.917 48632.917 -712.10608 -712.10608 20000 -12845.852 -12845.852 -12989.254 -12989.254 277.42179 277.42179 48580.818 48580.818 839.77951 839.77951 Loop time of 43.6166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.116 hours/ns, 22.927 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.928 | 42.928 | 42.928 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19462 | 0.19462 | 0.19462 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45239 | 0.45239 | 0.45239 | 0.0 | 1.04 Other | | 0.04198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708800 ave 708800 max 708800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708800 Ave neighs/atom = 177.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.070056919459, Press = 3.31464000115171 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12845.852 -12845.852 -12989.254 -12989.254 277.42179 277.42179 48580.818 48580.818 839.77951 839.77951 21000 -12843.346 -12843.346 -12985.364 -12985.364 274.74399 274.74399 48591.606 48591.606 669.98618 669.98618 Loop time of 43.5816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.106 hours/ns, 22.945 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.902 | 42.902 | 42.902 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52275 | 0.52275 | 0.52275 | 0.0 | 1.20 Other | | 0.0419 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709056 ave 709056 max 709056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709056 Ave neighs/atom = 177.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.076599607139, Press = 0.913515270312528 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12843.346 -12843.346 -12985.364 -12985.364 274.74399 274.74399 48591.606 48591.606 669.98618 669.98618 22000 -12848.627 -12848.627 -12991.488 -12991.488 276.37415 276.37415 48584.62 48584.62 666.49019 666.49019 Loop time of 42.7313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.870 hours/ns, 23.402 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.952 | 41.952 | 41.952 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52266 | 0.52266 | 0.52266 | 0.0 | 1.22 Other | | 0.1022 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709130 ave 709130 max 709130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709130 Ave neighs/atom = 177.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.116863008738, Press = -1.8927782430707 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12848.627 -12848.627 -12991.488 -12991.488 276.37415 276.37415 48584.62 48584.62 666.49019 666.49019 23000 -12843.035 -12843.035 -12985.747 -12985.747 276.08577 276.08577 48652.833 48652.833 -1041.0803 -1041.0803 Loop time of 42.0571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.054 ns/day, 11.683 hours/ns, 23.777 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.378 | 41.378 | 41.378 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.54236 | 0.54236 | 0.54236 | 0.0 | 1.29 Other | | 0.02203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709194 ave 709194 max 709194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709194 Ave neighs/atom = 177.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206923614504, Press = -1.32966935551325 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12843.035 -12843.035 -12985.747 -12985.747 276.08577 276.08577 48652.833 48652.833 -1041.0803 -1041.0803 24000 -12850.214 -12850.214 -12990.21 -12990.21 270.83233 270.83233 48656.512 48656.512 -1424.4203 -1424.4203 Loop time of 43.9701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.242 | 43.242 | 43.242 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13456 | 0.13456 | 0.13456 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55175 | 0.55175 | 0.55175 | 0.0 | 1.25 Other | | 0.04195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708846 ave 708846 max 708846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708846 Ave neighs/atom = 177.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282487697028, Press = 0.53343535027198 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12850.214 -12850.214 -12990.21 -12990.21 270.83233 270.83233 48656.512 48656.512 -1424.4203 -1424.4203 25000 -12847.602 -12847.602 -12988.423 -12988.423 272.42763 272.42763 48617.42 48617.42 -59.43103 -59.43103 Loop time of 43.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.024 hours/ns, 23.101 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.691 | 42.691 | 42.691 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44103 | 0.44103 | 0.44103 | 0.0 | 1.02 Other | | 0.04175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708404 ave 708404 max 708404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708404 Ave neighs/atom = 177.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346314679446, Press = 2.04707014933771 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12847.602 -12847.602 -12988.423 -12988.423 272.42763 272.42763 48617.42 48617.42 -59.43103 -59.43103 26000 -12848.83 -12848.83 -12990.13 -12990.13 273.35358 273.35358 48605.218 48605.218 192.42194 192.42194 Loop time of 41.806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.613 hours/ns, 23.920 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.198 | 41.198 | 41.198 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1947 | 0.1947 | 0.1947 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39132 | 0.39132 | 0.39132 | 0.0 | 0.94 Other | | 0.0223 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708734 ave 708734 max 708734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708734 Ave neighs/atom = 177.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386080362684, Press = 1.24705995662364 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12848.83 -12848.83 -12990.13 -12990.13 273.35358 273.35358 48605.218 48605.218 192.42194 192.42194 27000 -12843.096 -12843.096 -12986.377 -12986.377 277.18525 277.18525 48613.491 48613.491 306.65175 306.65175 Loop time of 41.4779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.522 hours/ns, 24.109 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.939 | 40.939 | 40.939 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38215 | 0.38215 | 0.38215 | 0.0 | 0.92 Other | | 0.02205 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709164 ave 709164 max 709164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709164 Ave neighs/atom = 177.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44339537007, Press = 0.880462990458084 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12843.096 -12843.096 -12986.377 -12986.377 277.18525 277.18525 48613.491 48613.491 306.65175 306.65175 28000 -12850.924 -12850.924 -12991.037 -12991.037 271.05849 271.05849 48592.535 48592.535 435.63469 435.63469 Loop time of 40.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.127 hours/ns, 24.963 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.42 | 39.42 | 39.42 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42162 | 0.42162 | 0.42162 | 0.0 | 1.05 Other | | 0.0622 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709082 ave 709082 max 709082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709082 Ave neighs/atom = 177.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447720817472, Press = -0.355389546251603 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12850.924 -12850.924 -12991.037 -12991.037 271.05849 271.05849 48592.535 48592.535 435.63469 435.63469 29000 -12844.689 -12844.689 -12989.168 -12989.168 279.50501 279.50501 48624.852 48624.852 -348.96233 -348.96233 Loop time of 40.223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.173 hours/ns, 24.861 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.645 | 39.645 | 39.645 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13437 | 0.13437 | 0.13437 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36169 | 0.36169 | 0.36169 | 0.0 | 0.90 Other | | 0.08208 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709014 ave 709014 max 709014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709014 Ave neighs/atom = 177.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391489339129, Press = -0.931176724857565 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12844.689 -12844.689 -12989.168 -12989.168 279.50501 279.50501 48624.852 48624.852 -348.96233 -348.96233 30000 -12848.34 -12848.34 -12990.686 -12990.686 275.37877 275.37877 48637.679 48637.679 -795.84419 -795.84419 Loop time of 39.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.058 hours/ns, 25.119 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.133 | 39.133 | 39.133 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23459 | 0.23459 | 0.23459 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38101 | 0.38101 | 0.38101 | 0.0 | 0.96 Other | | 0.06174 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708790 ave 708790 max 708790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708790 Ave neighs/atom = 177.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383063697871, Press = -0.246516021499466 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12848.34 -12848.34 -12990.686 -12990.686 275.37877 275.37877 48637.679 48637.679 -795.84419 -795.84419 31000 -12845.736 -12845.736 -12986.585 -12986.585 272.48293 272.48293 48695.461 48695.461 -2324.4981 -2324.4981 Loop time of 38.015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.305 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.389 | 37.389 | 37.389 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 0.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.43058 | 0.43058 | 0.43058 | 0.0 | 1.13 Other | | 0.06022 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708460 ave 708460 max 708460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708460 Ave neighs/atom = 177.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374571357875, Press = 0.732093970781762 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12845.736 -12845.736 -12986.585 -12986.585 272.48293 272.48293 48695.461 48695.461 -2324.4981 -2324.4981 32000 -12851.472 -12851.472 -12989.041 -12989.041 266.13707 266.13707 48624.777 48624.777 -543.88431 -543.88431 Loop time of 36.7848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.349 ns/day, 10.218 hours/ns, 27.185 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.146 | 36.146 | 36.146 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094483 | 0.094483 | 0.094483 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46292 | 0.46292 | 0.46292 | 0.0 | 1.26 Other | | 0.08175 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708252 ave 708252 max 708252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708252 Ave neighs/atom = 177.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358756517063, Press = 2.60275573920225 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12851.472 -12851.472 -12989.041 -12989.041 266.13707 266.13707 48624.777 48624.777 -543.88431 -543.88431 33000 -12847.483 -12847.483 -12987.59 -12987.59 271.04699 271.04699 48596.203 48596.203 528.96101 528.96101 Loop time of 38.9538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.218 ns/day, 10.820 hours/ns, 25.671 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.255 | 38.255 | 38.255 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.29 Output | 0.020082 | 0.020082 | 0.020082 | 0.0 | 0.05 Modify | 0.48256 | 0.48256 | 0.48256 | 0.0 | 1.24 Other | | 0.08184 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708842 ave 708842 max 708842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708842 Ave neighs/atom = 177.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.269811230625, Press = 1.60519585855714 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12847.483 -12847.483 -12987.59 -12987.59 271.04699 271.04699 48596.203 48596.203 528.96101 528.96101 34000 -12848.209 -12848.209 -12989.281 -12989.281 272.91351 272.91351 48616.236 48616.236 -96.658115 -96.658115 Loop time of 38.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.954 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.819 | 37.819 | 37.819 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51327 | 0.51327 | 0.51327 | 0.0 | 1.33 Other | | 0.06215 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709042 ave 709042 max 709042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709042 Ave neighs/atom = 177.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272412488184, Press = 0.819654380266039 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12848.209 -12848.209 -12989.281 -12989.281 272.91351 272.91351 48616.236 48616.236 -96.658115 -96.658115 35000 -12846.028 -12846.028 -12988.056 -12988.056 274.76233 274.76233 48567.788 48567.788 1370.9455 1370.9455 Loop time of 36.6641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.357 ns/day, 10.184 hours/ns, 27.275 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.029 | 36.029 | 36.029 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15561 | 0.15561 | 0.15561 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4578 | 0.4578 | 0.4578 | 0.0 | 1.25 Other | | 0.02183 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708952 ave 708952 max 708952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708952 Ave neighs/atom = 177.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.245119949532, Press = 2.47131908508071 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12846.028 -12846.028 -12988.056 -12988.056 274.76233 274.76233 48567.788 48567.788 1370.9455 1370.9455 36000 -12849.348 -12849.348 -12989.869 -12989.869 271.84727 271.84727 48518.403 48518.403 2640.812 2640.812 Loop time of 35.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.785 hours/ns, 28.388 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.588 | 34.588 | 34.588 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093702 | 0.093702 | 0.093702 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50066 | 0.50066 | 0.50066 | 0.0 | 1.42 Other | | 0.04417 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709326 ave 709326 max 709326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of ne0 0 0 0 Total # of neighbors = 708590 Ave neighs/atom = 177.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076297024063, Press = -2.20642426471898 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12782.602 -12782.602 -12955.799 -12955.799 335.06091 335.06091 48738.196 48738.196 -426.88761 -426.88761 37000 -12785.733 -12785.733 -12955.774 -12955.774 328.95608 328.95608 48682.691 48682.691 954.59823 954.59823 Loop time of 33.2554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.070 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.686 | 32.686 | 32.686 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40288 | 0.40288 | 0.40288 | 0.0 | 1.21 Other | | 0.04205 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708936 ave 708936 max 708936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708936 Ave neighs/atom = 177.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084538483372, Press = -1.49150280821662 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12785.733 -12785.733 -12955.774 -12955.774 328.95608 328.95608 48682.691 48682.691 954.59823 954.59823 38000 -12780.321 -12780.321 -12954.246 -12954.246 336.46822 336.46822 48740.717 48740.717 -418.31786 -418.31786 Loop time of 38.6395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.236 ns/day, 10.733 hours/ns, 25.880 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.064 | 38.064 | 38.064 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11558 | 0.11558 | 0.11558 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39835 | 0.39835 | 0.39835 | 0.0 | 1.03 Other | | 0.06198 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709078 ave 709078 max 709078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709078 Ave neighs/atom = 177.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116478797803, Press = -0.350739620182408 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12780.321 -12780.321 -12954.246 -12954.246 336.46822 336.46822 48740.717 48740.717 -418.31786 -418.31786 39000 -12783.784 -12783.784 -12959.919 -12959.919 340.74376 340.74376 48734.705 48734.705 -597.17191 -597.17191 Loop time of 37.8814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.353 | 37.353 | 37.353 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35215 | 0.35215 | 0.35215 | 0.0 | 0.93 Other | | 0.04171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709008 ave 709008 max 709008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709008 Ave neighs/atom = 177.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097839327143, Press = -2.013363969336 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12783.784 -12783.784 -12959.919 -12959.919 340.74376 340.74376 48734.705 48734.705 -597.17191 -597.17191 40000 -12781.628 -12781.628 -12956.554 -12956.554 338.40586 338.40586 48614.184 48614.184 3191.9468 3191.9468 Loop time of 37.5065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.662 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.9 | 36.9 | 36.9 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094171 | 0.094171 | 0.094171 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49073 | 0.49073 | 0.49073 | 0.0 | 1.31 Other | | 0.02173 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708686 ave 708686 max 708686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708686 Ave neighs/atom = 177.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178506656392, Press = -1.34810022582974 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12781.628 -12781.628 -12956.554 -12956.554 338.40586 338.40586 48614.184 48614.184 3191.9468 3191.9468 41000 -12784.577 -12784.577 -12954.409 -12954.409 328.55216 328.55216 48755.51 48755.51 -975.77691 -975.77691 Loop time of 36.538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.149 hours/ns, 27.369 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.831 | 35.831 | 35.831 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14462 | 0.14462 | 0.14462 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52053 | 0.52053 | 0.52053 | 0.0 | 1.42 Other | | 0.04186 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709932 ave 709932 max 709932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709932 Ave neighs/atom = 177.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197746767322, Press = 1.12529636922231 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12784.577 -12784.577 -12954.409 -12954.409 328.55216 328.55216 48755.51 48755.51 -975.77691 -975.77691 42000 -12780.567 -12780.567 -12955.737 -12955.737 338.87759 338.87759 48792.027 48792.027 -1889.7045 -1889.7045 Loop time of 35.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.973 hours/ns, 27.853 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.333 | 35.333 | 35.333 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41359 | 0.41359 | 0.41359 | 0.0 | 1.15 Other | | 0.0217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708890 ave 708890 max 708890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708890 Ave neighs/atom = 177.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.249660707348, Press = -2.18948073442991 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12780.567 -12780.567 -12955.737 -12955.737 338.87759 338.87759 48792.027 48792.027 -1889.7045 -1889.7045 43000 -12782.082 -12782.082 -12953.389 -12953.389 331.40437 331.40437 48679.695 48679.695 1282.9553 1282.9553 Loop time of 35.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.854 hours/ns, 28.190 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.815 | 34.815 | 34.815 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14482 | 0.14482 | 0.14482 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49128 | 0.49128 | 0.49128 | 0.0 | 1.38 Other | | 0.02174 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708390 ave 708390 max 708390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708390 Ave neighs/atom = 177.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245421341712, Press = -1.81253219714664 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4300 -12803.661 -12803.661 -12968.221 -12968.221 318.35293 318.35293 48661.172 48661.172 543.13734 543.13734 44000 -12807.013 -12807.013 -12968.932 -12968.932 313.24468 313.24468 48730.114 48730.114 -1475.4826 -1475.4826 Loop time of 34.737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.649 hours/ns, 28.788 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.207 | 34.207 | 34.207 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37151 | 0.37151 | 0.37151 | 0.0 | 1.07 Other | | 0.02387 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709288 ave 709288 max 709288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709288 Ave neighs/atom = 177.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949642230655, Press = -0.213667210075871 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12807.013 -12807.013 -12968.932 -12968.932 313.24468 313.24468 48730.114 48730.114 -1475.4826 -1475.4826 45000 -12809.08 -12809.08 -12968.191 -12968.191 307.81094 307.81094 48609.943 48609.943 2022.4217 2022.4217 Loop time of 39.4856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.968 hours/ns, 25.326 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.802 | 38.802 | 38.802 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46632 | 0.46632 | 0.46632 | 0.0 | 1.18 Other | | 0.08201 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708652 ave 708652 max 708652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708652 Ave neighs/atom = 177.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965094376886, Press = -1.05370664494315 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12809.08 -12809.08 -12968.191 -12968.191 307.81094 307.81094 48609.943 48609.943 2022.4217 2022.4217 46000 -12804.786 -12804.786 -12969.044 -12969.044 317.7672 317.7672 48742.266 48742.266 -1863.4244 -1863.4244 Loop time of 37.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.331 hours/ns, 26.888 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.617 | 36.617 | 36.617 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38902 | 0.38902 | 0.38902 | 0.0 | 1.05 Other | | 0.04167 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709340 ave 709340 max 709340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709340 Ave neighs/atom = 177.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964518689772, Press = 1.04998831599528 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12804.786 -12804.786 -12969.044 -12969.044 317.7672 317.7672 48742.266 48742.266 -1863.4244 -1863.4244 47000 -12807.389 -12807.389 -12968.205 -12968.205 311.10952 311.10952 48647.928 48647.928 986.44333 986.44333 Loop time of 36.9533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.265 hours/ns, 27.061 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.364 | 36.364 | 36.364 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41153 | 0.41153 | 0.41153 | 0.0 | 1.11 Other | | 0.02211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708578 ave 708578 max 708578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708578 Ave neighs/atom = 177.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.958320372119, Press = -0.635807928790238 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12807.389 -12807.389 -12968.205 -12968.205 311.10952 311.10952 48647.928 48647.928 986.44333 986.44333 48000 -12802.057 -12802.057 -12966.657 -12966.657 318.42964 318.42964 48698.818 48698.818 -367.23631 -367.23631 Loop time of 37.63 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.453 hours/ns, 26.575 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.929 | 36.929 | 36.929 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13562 | 0.13562 | 0.13562 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47346 | 0.47346 | 0.47346 | 0.0 | 1.26 Other | | 0.09203 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709488 ave 709488 max 709488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709488 Ave neighs/atom = 177.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952171862526, Press = -0.258595097751906 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12802.057 -12802.057 -12966.657 -12966.657 318.42964 318.42964 48698.818 48698.818 -367.23631 -367.23631 49000 -12808.598 -12808.598 -12969.687 -12969.687 311.63911 311.63911 48641.519 48641.519 1031.527 1031.527 Loop time of 35.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.927 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.139 | 35.139 | 35.139 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45264 | 0.45264 | 0.45264 | 0.0 | 1.26 Other | | 0.04195 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708880 ave 708880 max 708880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708880 Ave neighs/atom = 177.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921385864417, Press = -0.606168524933009 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12808.598 -12808.598 -12969.687 -12969.687 311.63911 311.63911 48641.519 48641.519 1031.527 1031.527 50000 -12805.466 -12805.466 -12967.377 -12967.377 313.22663 313.22663 48721.564 48721.564 -1097.4506 -1097.4506 Loop time of 36.1765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.049 hours/ns, 27.642 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.669 | 35.669 | 35.669 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094427 | 0.094427 | 0.094427 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39102 | 0.39102 | 0.39102 | 0.0 | 1.08 Other | | 0.02166 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709472 ave 709472 max 709472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709472 Ave neighs/atom = 177.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912463405034, Press = 0.112155149818706 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12805.466 -12805.466 -12967.377 -12967.377 313.22663 313.22663 48721.564 48721.564 -1097.4506 -1097.4506 51000 -12808.483 -12808.483 -12973.116 -12973.116 318.49371 318.49371 48635.3 48635.3 1132.5214 1132.5214 Loop time of 34.673 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.631 hours/ns, 28.841 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 | 34.268 | 34.268 | 34.268 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074488 | 0.074488 | 0.074488 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29201 | 0.29201 | 0.29201 | 0.0 | 0.84 Other | | 0.03828 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708598 ave 708598 max 708598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708598 Ave neighs/atom = 177.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881861328061, Press = -1.43671065336208 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12808.483 -12808.483 -12973.116 -12973.116 318.49371 318.49371 48635.3 48635.3 1132.5214 1132.5214 52000 -12804.855 -12804.855 -12966.638 -12966.638 312.98041 312.98041 48703.521 48703.521 -517.49706 -517.49706 Loop time of 33.7548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.376 hours/ns, 29.625 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.208 | 33.208 | 33.208 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33042 | 0.33042 | 0.33042 | 0.0 | 0.98 Other | | 0.0618 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709338 ave 709338 max 709338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709338 Ave neighs/atom = 177.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848232063857, Press = 1.04687354395329 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12804.855 -12804.855 -12966.638 -12966.638 312.98041 312.98041 48703.521 48703.521 -517.49706 -517.49706 53000 -12807.613 -12807.613 -12965.781 -12965.781 305.98609 305.98609 48680.078 48680.078 164.062 164.062 Loop time of 31.6825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.563 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.028 | 31.028 | 31.028 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09451 | 0.09451 | 0.09451 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49774 | 0.49774 | 0.49774 | 0.0 | 1.57 Other | | 0.0619 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708888 ave 708888 max 708888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708888 Ave neighs/atom = 177.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861453088941, Press = -0.889977681961514 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12807.613 -12807.613 -12965.781 -12965.781 305.98609 305.98609 48680.078 48680.078 164.062 164.062 54000 -12804.147 -12804.147 -12968.03 -12968.03 317.04281 317.04281 48682.971 48682.971 -32.421892 -32.421892 Loop time of 34.8436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.679 hours/ns, 28.700 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.316 | 34.316 | 34.316 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11434 | 0.11434 | 0.11434 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35132 | 0.35132 | 0.35132 | 0.0 | 1.01 Other | | 0.06194 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709220 ave 709220 max 709220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709220 Ave neighs/atom = 177.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838873226125, Press = 0.238373122474933 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12804.147 -12804.147 -12968.03 -12968.03 317.04281 317.04281 48682.971 48682.971 -32.421892 -32.421892 55000 -12812.383 -12812.383 -12971.099 -12971.099 307.04677 307.04677 48695.993 48695.993 -674.15382 -674.15382 Loop time of 33.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.169 hours/ns, 30.296 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.502 | 32.502 | 32.502 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074133 | 0.074133 | 0.074133 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38959 | 0.38959 | 0.38959 | 0.0 | 1.18 Other | | 0.04169 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709006 ave 709006 max 709006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709006 Ave neighs/atom = 177.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813191420184, Press = -0.657595964349872 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12812.383 -12812.383 -12971.099 -12971.099 307.04677 307.04677 48695.993 48695.993 -674.15382 -674.15382 56000 -12805.905 -12805.905 -12967.301 -12967.301 312.23116 312.23116 48572.537 48572.537 3267.2672 3267.2672 Loop time of 33.6652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.351 hours/ns, 29.704 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.017 | 33.017 | 33.017 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17395 | 0.17395 | 0.17395 | 0.0 | 0.52 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.45177 | 0.45177 | 0.45177 | 0.0 | 1.34 Other | | 0.02212 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708902 ave 708902 max 708902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708902 Ave neighs/atom = 177.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818039407561, Press = 0.528966668509738 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12805.905 -12805.905 -12967.301 -12967.301 312.23116 312.23116 48572.537 48572.537 3267.2672 3267.2672 57000 -12804.462 -12804.462 -12966.433 -12966.433 313.34396 313.34396 48745.487 48745.487 -1657.593 -1657.593 Loop time of 33.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.599 ns/day, 9.236 hours/ns, 30.075 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.56 | 32.56 | 32.56 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17605 | 0.17605 | 0.17605 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43208 | 0.43208 | 0.43208 | 0.0 | 1.30 Other | | 0.08181 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710004 ave 710004 max 710004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710004 Ave neighs/atom = 177.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844744569274, Press = -0.537308359370644 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12804.462 -12804.462 -12966.433 -12966.433 313.34396 313.34396 48745.487 48745.487 -1657.593 -1657.593 58000 -12803.072 -12803.072 -12968.473 -12968.473 319.98005 319.98005 48654.485 48654.485 884.13942 884.13942 Loop time of 34.2714 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.179 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.733 | 33.733 | 33.733 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33081 | 0.33081 | 0.33081 | 0.0 | 0.97 Other | | 0.08201 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708716 ave 708716 max 708716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708716 Ave neighs/atom = 177.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902749977152, Press = -0.0207648056985558 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12803.072 -12803.072 -12968.473 -12968.473 319.98005 319.98005 48654.485 48654.485 884.13942 884.13942 59000 -12803.969 -12803.969 -12965.945 -12965.945 313.35335 313.35335 48702.994 48702.994 -582.58207 -582.58207 Loop time of 33.6531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.567 ns/day, 9.348 hours/ns, 29.715 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.244 | 33.244 | 33.244 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094971 | 0.094971 | 0.094971 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29256 | 0.29256 | 0.29256 | 0.0 | 0.87 Other | | 0.02189 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709520 ave 709520 max 709520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709520 Ave neighs/atom = 177.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904853005083, Press = -0.356544523782441 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12803.969 -12803.969 -12965.945 -12965.945 313.35335 313.35335 48702.994 48702.994 -582.58207 -582.58207 60000 -12805.071 -12805.071 -12964.736 -12964.736 308.88181 308.88181 48613.51 48613.51 2135.5485 2135.5485 Loop time of 31.4399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.807 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.051 | 31.051 | 31.051 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21199 | 0.21199 | 0.21199 | 0.0 | 0.67 Other | | 0.0218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708774 ave 708774 max 708774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708774 Ave neighs/atom = 177.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922520106496, Press = 1.001447050058 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12805.071 -12805.071 -12964.736 -12964.736 308.88181 308.88181 48613.51 48613.51 2135.5485 2135.5485 61000 -12810.428 -12810.428 -12968.74 -12968.74 306.26579 306.26579 48686.591 48686.591 -287.00503 -287.00503 Loop time of 29.8068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.899 ns/day, 8.280 hours/ns, 33.549 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.423 | 29.423 | 29.423 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2529 | 0.2529 | 0.2529 | 0.0 | 0.85 Other | | 0.02171 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709626 ave 709626 max 709626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709626 Ave neighs/atom = 177.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890882698615, Press = -0.953281618275742 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12810.428 -12810.428 -12968.74 -12968.74 306.26579 306.26579 48686.591 48686.591 -287.00503 -287.00503 62000 -12802.99 -12802.99 -12966.908 -12966.908 317.10967 317.10967 48685.243 48685.243 -159.39734 -159.39734 Loop time of 30.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.555 hours/ns, 32.470 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.343 | 30.343 | 30.343 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33923 | 0.33923 | 0.33923 | 0.0 | 1.10 Other | | 0.04196 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708956 ave 708956 max 708956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708956 Ave neighs/atom = 177.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879670468609, Press = 0.266393690743399 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12802.99 -12802.99 -12966.908 -12966.908 317.10967 317.10967 48685.243 48685.243 -159.39734 -159.39734 63000 -12807.394 -12807.394 -12970.501 -12970.501 315.54293 315.54293 48684.832 48684.832 -349.76895 -349.76895 Loop time of 36.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.08 | 36.08 | 36.08 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074067 | 0.074067 | 0.074067 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42951 | 0.42951 | 0.42951 | 0.0 | 1.17 Other | | 0.02176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708720 ave 708720 max 708720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708720 Ave neighs/atom = 177.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859697389021, Press = -0.724204254364115 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12807.394 -12807.394 -12970.501 -12970.501 315.54293 315.54293 48684.832 48684.832 -349.76895 -349.76895 64000 -12797.527 -12797.527 -12964.167 -12964.167 322.37459 322.37459 48699.71 48699.71 -289.00028 -289.00028 Loop time of 35.8792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.408 ns/day, 9.966 hours/ns, 27.871 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.434 | 35.434 | 35.434 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073081 | 0.073081 | 0.073081 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35079 | 0.35079 | 0.35079 | 0.0 | 0.98 Other | | 0.02161 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708732 ave 708732 max 708732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708732 Ave neighs/atom = 177.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89100563263, Press = 1.56315772138512 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12797.527 -12797.527 -12964.167 -12964.167 322.37459 322.37459 48699.71 48699.71 -289.00028 -289.00028 65000 -12804.666 -12804.666 -12965.587 -12965.587 311.31231 311.31231 48704.999 48704.999 -669.0821 -669.0821 Loop time of 33.3916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.275 hours/ns, 29.948 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.847 | 32.847 | 32.847 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36881 | 0.36881 | 0.36881 | 0.0 | 1.10 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708964 ave 708964 max 708964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708964 Ave neighs/atom = 177.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899108868864, Press = -1.02694144000215 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12804.666 -12804.666 -12965.587 -12965.587 311.31231 311.31231 48704.999 48704.999 -669.0821 -669.0821 66000 -12810.279 -12810.279 -12970.283 -12970.283 309.53912 309.53912 48632.667 48632.667 1172.6031 1172.6031 Loop time of 32.0719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.909 hours/ns, 31.180 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 0.81 Other | | 0.06146 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708670 ave 708670 max 708670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708670 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899639170033, Press = 0.537647880987692 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12810.279 -12810.279 -12970.283 -12970.283 309.53912 309.53912 48632.667 48632.667 1172.6031 1172.6031 67000 -12804.239 -12804.239 -12964.788 -12964.788 310.59351 310.59351 48672.84 48672.84 395.45551 395.45551 Loop time of 31.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.756 hours/ns, 31.725 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.024 | 31.024 | 31.024 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31118 | 0.31118 | 0.31118 | 0.0 | 0.99 Other | | 0.04149 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709430 ave 709430 max 709430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709430 Ave neighs/atom = 177.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892807708641, Press = -0.553525549680314 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12804.239 -12804.239 -12964.788 -12964.788 310.59351 310.59351 48672.84 48672.84 395.45551 395.45551 68000 -12809.235 -12809.235 -12970.107 -12970.107 311.21764 311.21764 48702.066 48702.066 -860.80837 -860.80837 Loop time of 31.6703 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.575 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.125 | 31.125 | 31.125 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28963 | 0.28963 | 0.28963 | 0.0 | 0.91 Other | | 0.1419 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709020 ave 709020 max 709020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709020 Ave neighs/atom = 177.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886137946746, Press = 0.588356816936457 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12809.235 -12809.235 -12970.107 -12970.107 311.21764 311.21764 48702.066 48702.066 -860.80837 -860.80837 69000 -12804.755 -12804.755 -12965.124 -12965.124 310.24497 310.24497 48670.863 48670.863 387.65743 387.65743 Loop time of 31.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.808 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.91 | 30.91 | 30.91 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29293 | 0.29293 | 0.29293 | 0.0 | 0.93 Other | | 0.08159 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708872 ave 708872 max 708872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708872 Ave neighs/atom = 177.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884458541427, Press = -1.08395514570527 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12804.755 -12804.755 -12965.124 -12965.124 310.24497 310.24497 48670.863 48670.863 387.65743 387.65743 70000 -12808.899 -12808.899 -12967.37 -12967.37 306.5729 306.5729 48675.627 48675.627 46.370207 46.370207 Loop time of 31.6387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.607 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.192 | 31.192 | 31.192 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21148 | 0.21148 | 0.21148 | 0.0 | 0.67 Other | | 0.1017 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709140 ave 709140 max 709140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709140 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860458173234, Press = 0.330486547989626 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12808.899 -12808.899 -12967.37 -12967.37 306.5729 306.5729 48675.627 48675.627 46.370207 46.370207 71000 -12803.522 -12803.522 -12969.284 -12969.284 320.67709 320.67709 48693.254 48693.254 -485.53428 -485.53428 Loop time of 30.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.530 hours/ns, 32.566 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 | 30.12 | 30.12 | 30.12 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13325 | 0.13325 | 0.13325 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41224 | 0.41224 | 0.41224 | 0.0 | 1.34 Other | | 0.04148 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709138 ave 709138 max 709138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709138 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841239758171, Press = -0.300265490188886 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12803.522 -12803.522 -12969.284 -12969.284 320.67709 320.67709 48693.254 48693.254 -485.53428 -485.53428 72000 -12810.93 -12810.93 -12969.631 -12969.631 307.01682 307.01682 48669.584 48669.584 35.361987 35.361987 Loop time of 30.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.346 hours/ns, 33.282 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.555 | 29.555 | 29.555 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073513 | 0.073513 | 0.073513 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3962 | 0.3962 | 0.3962 | 0.0 | 1.32 Other | | 0.02147 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708772 ave 708772 max 708772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708772 Ave neighs/atom = 177.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833133679404, Press = -0.113822518937727 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12810.93 -12810.93 -12969.631 -12969.631 307.01682 307.01682 48669.584 48669.584 35.361987 35.361987 73000 -12805.184 -12805.184 -12966.884 -12966.884 312.82076 312.82076 48639.907 48639.907 1220.3221 1220.3221 Loop time of 29.5106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.886 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.027 | 29.027 | 29.027 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26324 | 0.26324 | 0.26324 | 0.0 | 0.89 Other | | 0.0619 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709226 ave 709226 max 709226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709226 Ave neighs/atom = 177.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840893674888, Press = 0.400564605794164 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12805.184 -12805.184 -12966.884 -12966.884 312.82076 312.82076 48639.907 48639.907 1220.3221 1220.3221 74000 -12807.981 -12807.981 -12969.681 -12969.681 312.81959 312.81959 48700.74 48700.74 -728.98448 -728.98448 Loop time of 34.9179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.699 hours/ns, 28.639 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.46 | 34.46 | 34.46 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31971 | 0.31971 | 0.31971 | 0.0 | 0.92 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709364 ave 709364 max 709364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709364 Ave neighs/atom = 177.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869969607292, Press = -1.21359989927671 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12807.981 -12807.981 -12969.681 -12969.681 312.81959 312.81959 48700.74 48700.74 -728.98448 -728.98448 75000 -12804.99 -12804.99 -12966.443 -12966.443 312.34166 312.34166 48646.17 48646.17 1063.8395 1063.8395 Loop time of 33.2028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.118 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.668 | 32.668 | 32.668 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17352 | 0.17352 | 0.17352 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34025 | 0.34025 | 0.34025 | 0.0 | 1.02 Other | | 0.02141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708560 ave 708560 max 708560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708560 Ave neighs/atom = 177.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87357467287, Press = 0.488253732224606 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12804.99 -12804.99 -12966.443 -12966.443 312.34166 312.34166 48646.17 48646.17 1063.8395 1063.8395 76000 -12809.039 -12809.039 -12965.964 -12965.964 303.58202 303.58202 48718.465 48718.465 -1075.7355 -1075.7355 Loop time of 31.4569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.790 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.893 | 30.893 | 30.893 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40969 | 0.40969 | 0.40969 | 0.0 | 1.30 Other | | 0.04127 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709334 ave 709334 max 709334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709334 Ave neighs/atom = 177.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877674462126, Press = -0.358897006181524 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12809.039 -12809.039 -12965.964 -12965.964 303.58202 303.58202 48718.465 48718.465 -1075.7355 -1075.7355 77000 -12804.412 -12804.412 -12968.544 -12968.544 317.52382 317.52382 48656.115 48656.115 622.36446 622.36446 Loop time of 31.2817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.762 ns/day, 8.689 hours/ns, 31.968 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.738 | 30.738 | 30.738 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30894 | 0.30894 | 0.30894 | 0.0 | 0.99 Other | | 0.04126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708710 ave 708710 max 708710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708710 Ave neighs/atom = 177.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887459548966, Press = -0.232336108184622 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12804.412 -12804.412 -12968.544 -12968.544 317.52382 317.52382 48656.115 48656.115 622.36446 622.36446 78000 -12806.363 -12806.363 -12968.578 -12968.578 313.81586 313.81586 48677.52 48677.52 -68.200669 -68.200669 Loop time of 28.4319 on 1 procs for 1000 steps with 4000 atoms Performance: 3.039 ns/day, 7.898 hours/ns, 35.172 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 | 27.867 | 27.867 | 27.867 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4101 | 0.4101 | 0.4101 | 0.0 | 1.44 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709146 ave 709146 max 709146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709146 Ave neighs/atom = 177.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861958920996, Press = -0.144361834359456 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12806.363 -12806.363 -12968.578 -12968.578 313.81586 313.81586 48677.52 48677.52 -68.200669 -68.200669 79000 -12802.337 -12802.337 -12965.103 -12965.103 314.88165 314.88165 48728.718 48728.718 -1149.1274 -1149.1274 Loop time of 27.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.146 ns/day, 7.630 hours/ns, 36.407 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.024 | 27.024 | 27.024 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073068 | 0.073068 | 0.073068 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34954 | 0.34954 | 0.34954 | 0.0 | 1.27 Other | | 0.02121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708836 ave 708836 max 708836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708836 Ave neighs/atom = 177.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856550218943, Press = -0.165485261569031 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12802.337 -12802.337 -12965.103 -12965.103 314.88165 314.88165 48728.718 48728.718 -1149.1274 -1149.1274 80000 -12805.498 -12805.498 -12967.617 -12967.617 313.631 313.631 48638.305 48638.305 1207.1872 1207.1872 Loop time of 27.592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.664 hours/ns, 36.242 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.057 | 27.057 | 27.057 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073141 | 0.073141 | 0.073141 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40027 | 0.40027 | 0.40027 | 0.0 | 1.45 Other | | 0.06145 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708838 ave 708838 max 708838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708838 Ave neighs/atom = 177.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890021483384, Press = 0.09157342768873 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12805.498 -12805.498 -12967.617 -12967.617 313.631 313.631 48638.305 48638.305 1207.1872 1207.1872 81000 -12801.897 -12801.897 -12965.553 -12965.553 316.60399 316.60399 48710.718 48710.718 -655.67004 -655.67004 Loop time of 29.1211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.339 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.728 | 28.728 | 28.728 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052874 | 0.052874 | 0.052874 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29873 | 0.29873 | 0.29873 | 0.0 | 1.03 Other | | 0.04135 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709296 ave 709296 max 709296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709296 Ave neighs/atom = 177.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892319958405, Press = -0.650784633074616 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12801.897 -12801.897 -12965.553 -12965.553 316.60399 316.60399 48710.718 48710.718 -655.67004 -655.67004 82000 -12807.476 -12807.476 -12970.094 -12970.094 314.59501 314.59501 48625.576 48625.576 1407.5965 1407.5965 Loop time of 25.7973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.764 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.455 | 25.455 | 25.455 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053486 | 0.053486 | 0.053486 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2676 | 0.2676 | 0.2676 | 0.0 | 1.04 Other | | 0.02132 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708640 ave 708640 max 708640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708640 Ave neighs/atom = 177.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881528792035, Press = 0.663643731922192 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12807.476 -12807.476 -12970.094 -12970.094 314.59501 314.59501 48625.576 48625.576 1407.5965 1407.5965 83000 -12806.244 -12806.244 -12970.297 -12970.297 317.37297 317.37297 48736.561 48736.561 -1894.2634 -1894.2634 Loop time of 27.7592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.024 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.376 | 27.376 | 27.376 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072925 | 0.072925 | 0.072925 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26868 | 0.26868 | 0.26868 | 0.0 | 0.97 Other | | 0.04123 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709342 ave 709342 max 709342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709342 Ave neighs/atom = 177.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874202584304, Press = -0.849650982547551 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12806.244 -12806.244 -12970.297 -12970.297 317.37297 317.37297 48736.561 48736.561 -1894.2634 -1894.2634 84000 -12808.214 -12808.214 -12971.712 -12971.712 316.29855 316.29855 48627.543 48627.543 1229.1614 1229.1614 Loop time of 26.0914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.311 ns/day, 7.248 hours/ns, 38.327 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.604 | 25.604 | 25.604 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093611 | 0.093611 | 0.093611 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28199 | 0.28199 | 0.28199 | 0.0 | 1.08 Other | | 0.1123 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708362 ave 708362 max 708362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708362 Ave neighs/atom = 177.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856130425315, Press = 0.380675081124101 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12808.214 -12808.214 -12971.712 -12971.712 316.29855 316.29855 48627.543 48627.543 1229.1614 1229.1614 85000 -12806.655 -12806.655 -12971.344 -12971.344 318.60191 318.60191 48696.909 48696.909 -765.37165 -765.37165 Loop time of 28.2793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.855 hours/ns, 35.362 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.855 | 27.855 | 27.855 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.26842 | 0.26842 | 0.26842 | 0.0 | 0.95 Other | | 0.04254 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709278 ave 709278 max 709278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709278 Ave neighs/atom = 177.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867914526725, Press = -0.375903976095566 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12806.655 -12806.655 -12971.344 -12971.344 318.60191 318.60191 48696.909 48696.909 -765.37165 -765.37165 86000 -12802.288 -12802.288 -12965.64 -12965.64 316.01433 316.01433 48646.091 48646.091 1126.2452 1126.2452 Loop time of 31.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.830 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.932 | 30.932 | 30.932 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26974 | 0.26974 | 0.26974 | 0.0 | 0.86 Other | | 0.06153 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708798 ave 708798 max 708798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708798 Ave neighs/atom = 177.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865084894232, Press = 0.193156303847021 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12802.288 -12802.288 -12965.64 -12965.64 316.01433 316.01433 48646.091 48646.091 1126.2452 1126.2452 87000 -12808.77 -12808.77 -12969.741 -12969.741 311.41046 311.41046 48733.887 48733.887 -1609.326 -1609.326 Loop time of 31.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.922 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.963 | 30.963 | 30.963 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082938 | 0.082938 | 0.082938 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25908 | 0.25908 | 0.25908 | 0.0 | 0.83 Other | | 0.02131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709382 ave 709382 max 709382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709382 Ave neighs/atom = 177.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859452082478, Press = -0.601355761593819 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12808.77 -12808.77 -12969.741 -12969.741 311.41046 311.41046 48733.887 48733.887 -1609.326 -1609.326 88000 -12802.694 -12802.694 -12967.428 -12967.428 318.68954 318.68954 48650.09 48650.09 1071.2464 1071.2464 Loop time of 31.0415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.623 hours/ns, 32.215 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.478 | 30.478 | 30.478 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41003 | 0.41003 | 0.41003 | 0.0 | 1.32 Other | | 0.04116 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708668 ave 708668 max 708668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708668 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847268251211, Press = 0.472031844768011 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12802.694 -12802.694 -12967.428 -12967.428 318.68954 318.68954 48650.09 48650.09 1071.2464 1071.2464 89000 -12808.405 -12808.405 -12970.92 -12970.92 314.39596 314.39596 48701.172 48701.172 -735.18063 -735.18063 Loop time of 31.0144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.243 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.441 | 30.441 | 30.441 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4095 | 0.4095 | 0.4095 | 0.0 | 1.32 Other | | 0.02117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709406 ave 709406 max 709406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709406 Ave neighs/atom = 177.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839331206541, Press = -1.01202694716683 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12808.405 -12808.405 -12970.92 -12970.92 314.39596 314.39596 48701.172 48701.172 -735.18063 -735.18063 90000 -12801.128 -12801.128 -12964.715 -12964.715 316.47024 316.47024 48680.761 48680.761 328.22948 328.22948 Loop time of 30.8313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.564 hours/ns, 32.435 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.398 | 30.398 | 30.398 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28887 | 0.28887 | 0.28887 | 0.0 | 0.94 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708698 ave 708698 max 708698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708698 Ave neighs/atom = 177.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827107107944, Press = 0.275338855579343 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12801.128 -12801.128 -12964.715 -12964.715 316.47024 316.47024 48680.761 48680.761 328.22948 328.22948 91000 -12800.463 -12800.463 -12964.395 -12964.395 317.13706 317.13706 48690.168 48690.168 -5.7687343 -5.7687343 Loop time of 28.1724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.496 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.689 | 27.689 | 27.689 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053016 | 0.053016 | 0.053016 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38949 | 0.38949 | 0.38949 | 0.0 | 1.38 Other | | 0.0412 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709066 ave 709066 max 709066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709066 Ave neighs/atom = 177.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840070738399, Press = -0.643032360794123 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12800.463 -12800.463 -12964.395 -12964.395 317.13706 317.13706 48690.168 48690.168 -5.7687343 -5.7687343 92000 -12807.539 -12807.539 -12969.034 -12969.034 312.42421 312.42421 48662.235 48662.235 350.50358 350.50358 Loop time of 28.0033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.779 hours/ns, 35.710 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.644 | 27.644 | 27.644 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072974 | 0.072974 | 0.072974 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24523 | 0.24523 | 0.24523 | 0.0 | 0.88 Other | | 0.04122 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709060 ave 709060 max 709060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709060 Ave neighs/atom = 177.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854293633897, Press = 0.262550922422654 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12807.539 -12807.539 -12969.034 -12969.034 312.42421 312.42421 48662.235 48662.235 350.50358 350.50358 93000 -12802.776 -12802.776 -12964.525 -12964.525 312.91337 312.91337 48714.85 48714.85 -701.98602 -701.98602 Loop time of 22.5909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.275 hours/ns, 44.266 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2673 | 0.2673 | 0.2673 | 0.0 | 1.18 Other | | 0.06107 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709140 ave 709140 max 709140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709140 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864111541523, Press = -0.26145225946018 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12802.776 -12802.776 -12964.525 -12964.525 312.91337 312.91337 48714.85 48714.85 -701.98602 -701.98602 94000 -12807.187 -12807.187 -12969.455 -12969.455 313.91897 313.91897 48635.412 48635.412 1291.4668 1291.4668 Loop time of 24.3917 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.775 hours/ns, 40.998 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.11 | 24.11 | 24.11 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072509 | 0.072509 | 0.072509 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 0.77 Other | | 0.02112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708794 ave 708794 max 708794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708794 Ave neighs/atom = 177.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87086725983, Press = 0.43518487448762 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12807.187 -12807.187 -12969.455 -12969.455 313.91897 313.91897 48635.412 48635.412 1291.4668 1291.4668 95000 -12801.706 -12801.706 -12966.62 -12966.62 319.03651 319.03651 48726.386 48726.386 -1225.0855 -1225.0855 Loop time of 21.3713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.792 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.072 | 21.072 | 21.072 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09182 | 0.09182 | 0.09182 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18688 | 0.18688 | 0.18688 | 0.0 | 0.87 Other | | 0.02082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709546 ave 709546 max 709546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709546 Ave neighs/atom = 177.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899326894011, Press = -0.644314586004419 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12801.706 -12801.706 -12966.62 -12966.62 319.03651 319.03651 48726.386 48726.386 -1225.0855 -1225.0855 96000 -12811.161 -12811.161 -12968.467 -12968.467 304.31902 304.31902 48632.517 48632.517 1226.1976 1226.1976 Loop time of 21.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.486 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.731 | 20.731 | 20.731 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099802 | 0.099802 | 0.099802 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.89 Other | | 0.04117 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708594 ave 708594 max 708594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708594 Ave neighs/atom = 177.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894545416666, Press = 0.206564928750855 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12811.161 -12811.161 -12968.467 -12968.467 304.31902 304.31902 48632.517 48632.517 1226.1976 1226.1976 97000 -12804.505 -12804.505 -12965.123 -12965.123 310.72519 310.72519 48717.449 48717.449 -894.34582 -894.34582 Loop time of 20.0269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.933 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.744 | 19.744 | 19.744 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073307 | 0.073307 | 0.073307 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.188 | 0.188 | 0.188 | 0.0 | 0.94 Other | | 0.02142 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709260 ave 709260 max 709260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709260 Ave neighs/atom = 177.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876558774788, Press = -0.292259599628163 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12804.505 -12804.505 -12965.123 -12965.123 310.72519 310.72519 48717.449 48717.449 -894.34582 -894.34582 98000 -12805.883 -12805.883 -12968.682 -12968.682 314.94577 314.94577 48632.759 48632.759 1283.9182 1283.9182 Loop time of 20.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.816 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.175 | 20.175 | 20.175 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19618 | 0.19618 | 0.19618 | 0.0 | 0.96 Other | | 0.02095 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708784 ave 708784 max 708784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708784 Ave neighs/atom = 177.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874702366015, Press = 0.41413940639899 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12805.883 -12805.883 -12968.682 -12968.682 314.94577 314.94577 48632.759 48632.759 1283.9182 1283.9182 99000 -12805.41 -12805.41 -12966.376 -12966.376 311.39909 311.39909 48749.195 48749.195 -1833.9272 -1833.9272 Loop time of 21.0274 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.557 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073172 | 0.073172 | 0.073172 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29897 | 0.29897 | 0.29897 | 0.0 | 1.42 Other | | 0.02128 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709318 ave 709318 max 709318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709318 Ave neighs/atom = 177.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896487422797, Press = -0.593905947086893 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12805.41 -12805.41 -12966.376 -12966.376 311.39909 311.39909 48749.195 48749.195 -1833.9272 -1833.9272 100000 -12803.272 -12803.272 -12966.886 -12966.886 316.52299 316.52299 48625.362 48625.362 1720.1251 1720.1251 Loop time of 20.6074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.294 | 20.294 | 20.294 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.91 Other | | 0.02122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708594 ave 708594 max 708594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708594 Ave neighs/atom = 177.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904046309749, Press = 0.183389876172432 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12803.272 -12803.272 -12966.886 -12966.886 316.52299 316.52299 48625.362 48625.362 1720.1251 1720.1251 101000 -12808.611 -12808.611 -12969.089 -12969.089 310.45632 310.45632 48717.021 48717.021 -1058.9153 -1058.9153 Loop time of 20.8059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.063 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.485 | 20.485 | 20.485 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052815 | 0.052815 | 0.052815 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24714 | 0.24714 | 0.24714 | 0.0 | 1.19 Other | | 0.02124 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709420 ave 709420 max 709420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709420 Ave neighs/atom = 177.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909617864224, Press = -0.2731690904854 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12808.611 -12808.611 -12969.089 -12969.089 310.45632 310.45632 48717.021 48717.021 -1058.9153 -1058.9153 102000 -12803.277 -12803.277 -12965.53 -12965.53 313.88925 313.88925 48649.928 48649.928 1156.1282 1156.1282 Loop time of 20.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.434 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.929 | 19.929 | 19.929 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052481 | 0.052481 | 0.052481 | 0.0 | 0.26 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.12 Other | | 0.0211 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708760 ave 708760 max 708760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708760 Ave neighs/atom = 177.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903811276525, Press = 0.443756390821279 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12803.277 -12803.277 -12965.53 -12965.53 313.88925 313.88925 48649.928 48649.928 1156.1282 1156.1282 103000 -12801.45 -12801.45 -12965.762 -12965.762 317.87242 317.87242 48713.964 48713.964 -831.87657 -831.87657 Loop time of 19.3966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.555 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052503 | 0.052503 | 0.052503 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 0.96 Other | | 0.03117 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709518 ave 709518 max 709518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709518 Ave neighs/atom = 177.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894929706824, Press = -0.497563796617823 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12801.45 -12801.45 -12965.762 -12965.762 317.87242 317.87242 48713.964 48713.964 -831.87657 -831.87657 104000 -12808.177 -12808.177 -12969.979 -12969.979 313.01626 313.01626 48646.214 48646.214 876.07277 876.07277 Loop time of 19.2203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053447 | 0.053447 | 0.053447 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20908 | 0.20908 | 0.20908 | 0.0 | 1.09 Other | | 0.02124 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708862 ave 708862 max 708862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708862 Ave neighs/atom = 177.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901606464816, Press = 0.371547734930923 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12808.177 -12808.177 -12969.979 -12969.979 313.01626 313.01626 48646.214 48646.214 876.07277 876.07277 105000 -12799.228 -12799.228 -12963.905 -12963.905 318.57807 318.57807 48690.145 48690.145 -26.246524 -26.246524 Loop time of 23.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 3.620 ns/day, 6.630 hours/ns, 41.896 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.588 | 23.588 | 23.588 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052461 | 0.052461 | 0.052461 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20677 | 0.20677 | 0.20677 | 0.0 | 0.87 Other | | 0.02109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709334 ave 709334 max 709334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709334 Ave neighs/atom = 177.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905968247652, Press = -0.313186806363616 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12799.228 -12799.228 -12963.905 -12963.905 318.57807 318.57807 48690.145 48690.145 -26.246524 -26.246524 106000 -12808.291 -12808.291 -12971.663 -12971.663 316.05314 316.05314 48650.295 48650.295 717.03553 717.03553 Loop time of 21.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.154 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.827 | 20.827 | 20.827 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072301 | 0.072301 | 0.072301 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26701 | 0.26701 | 0.26701 | 0.0 | 1.26 Other | | 0.04114 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708790 ave 708790 max 708790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708790 Ave neighs/atom = 177.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926382189216, Press = 0.224483695718302 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12808.291 -12808.291 -12971.663 -12971.663 316.05314 316.05314 48650.295 48650.295 717.03553 717.03553 107000 -12802.496 -12802.496 -12964.118 -12964.118 312.66943 312.66943 48725.394 48725.394 -1012.5925 -1012.5925 Loop time of 21.709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.980 ns/day, 6.030 hours/ns, 46.064 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.389 | 21.389 | 21.389 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052499 | 0.052499 | 0.052499 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22638 | 0.22638 | 0.22638 | 0.0 | 1.04 Other | | 0.04106 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709218 ave 709218 max 709218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709218 Ave neighs/atom = 177.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926994681341, Press = -0.281789175154958 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12802.496 -12802.496 -12964.118 -12964.118 312.66943 312.66943 48725.394 48725.394 -1012.5925 -1012.5925 108000 -12808.744 -12808.744 -12970.903 -12970.903 313.70829 313.70829 48672.943 48672.943 90.392089 90.392089 Loop time of 19.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.167 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 | 18.791 | 18.791 | 18.791 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051889 | 0.051889 | 0.051889 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28562 | 0.28562 | 0.28562 | 0.0 | 1.49 Other | | 0.04095 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708542 ave 708542 max 708542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708542 Ave neighs/atom = 177.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932629633431, Press = 0.329372683299055 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12808.744 -12808.744 -12970.903 -12970.903 313.70829 313.70829 48672.943 48672.943 90.392089 90.392089 109000 -12803.765 -12803.765 -12966.612 -12966.612 315.03733 315.03733 48692.892 48692.892 -146.67361 -146.67361 Loop time of 28.9467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.041 hours/ns, 34.546 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.572 | 28.572 | 28.572 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073476 | 0.073476 | 0.073476 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25993 | 0.25993 | 0.25993 | 0.0 | 0.90 Other | | 0.04122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709060 ave 709060 max 709060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709060 Ave neighs/atom = 177.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922948801334, Press = -0.117353894774241 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12803.765 -12803.765 -12966.612 -12966.612 315.03733 315.03733 48692.892 48692.892 -146.67361 -146.67361 110000 -12808.72 -12808.72 -12967.862 -12967.862 307.86975 307.86975 48659.29 48659.29 627.20743 627.20743 Loop time of 29.1236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.090 hours/ns, 34.336 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.552 | 28.552 | 28.552 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39781 | 0.39781 | 0.39781 | 0.0 | 1.37 Other | | 0.04101 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708954 ave 708954 max 708954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708954 Ave neighs/atom = 177.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909681310424, Press = -0.237700683681167 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12808.72 -12808.72 -12967.862 -12967.862 307.86975 307.86975 48659.29 48659.29 627.20743 627.20743 111000 -12804.818 -12804.818 -12967.012 -12967.012 313.7758 313.7758 48707.018 48707.018 -593.66596 -593.66596 Loop time of 32.7908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.635 ns/day, 9.109 hours/ns, 30.496 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.226 | 32.226 | 32.226 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19285 | 0.19285 | 0.19285 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33099 | 0.33099 | 0.33099 | 0.0 | 1.01 Other | | 0.04102 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709224 ave 709224 max 709224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709224 Ave neighs/atom = 177.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911438985637, Press = 0.0673909986872156 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12804.818 -12804.818 -12967.012 -12967.012 313.7758 313.7758 48707.018 48707.018 -593.66596 -593.66596 112000 -12809.427 -12809.427 -12970.707 -12970.707 312.00719 312.00719 48648.292 48648.292 677.94324 677.94324 Loop time of 31.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.888 hours/ns, 31.253 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.424 | 31.424 | 31.424 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31936 | 0.31936 | 0.31936 | 0.0 | 1.00 Other | | 0.1197 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708854 ave 708854 max 708854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708854 Ave neighs/atom = 177.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907022615602, Press = -0.24552337862238 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12809.427 -12809.427 -12970.707 -12970.707 312.00719 312.00719 48648.292 48648.292 677.94324 677.94324 113000 -12800.226 -12800.226 -12966.487 -12966.487 321.64265 321.64265 48710.4 48710.4 -601.95588 -601.95588 Loop time of 32.1639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.091 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.759 | 31.759 | 31.759 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25933 | 0.25933 | 0.25933 | 0.0 | 0.81 Other | | 0.04128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709048 ave 709048 max 709048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709048 Ave neighs/atom = 177.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90560153428, Press = -0.0736957817225925 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12800.226 -12800.226 -12966.487 -12966.487 321.64265 321.64265 48710.4 48710.4 -601.95588 -601.95588 114000 -12805.456 -12805.456 -12965.203 -12965.203 309.04207 309.04207 48658.015 48658.015 1036.7963 1036.7963 Loop time of 31.4326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.731 hours/ns, 31.814 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.998 | 30.998 | 30.998 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074037 | 0.074037 | 0.074037 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3291 | 0.3291 | 0.3291 | 0.0 | 1.05 Other | | 0.03115 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708778 ave 708778 max 708778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708778 Ave neighs/atom = 177.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909089877054, Press = 0.0719980374328222 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12805.456 -12805.456 -12965.203 -12965.203 309.04207 309.04207 48658.015 48658.015 1036.7963 1036.7963 115000 -12803.978 -12803.978 -12965.933 -12965.933 313.31226 313.31226 48731.429 48731.429 -1170.8155 -1170.8155 Loop time of 31.224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.673 hours/ns, 32.027 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.671 | 30.671 | 30.671 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.48 Output | 0.014725 | 0.014725 | 0.014725 | 0.0 | 0.05 Modify | 0.35266 | 0.35266 | 0.35266 | 0.0 | 1.13 Other | | 0.03491 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709478 ave 709478 max 709478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709478 Ave neighs/atom = 177.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913564481267, Press = -0.408210472455717 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12803.978 -12803.978 -12965.933 -12965.933 313.31226 313.31226 48731.429 48731.429 -1170.8155 -1170.8155 116000 -12804.989 -12804.989 -12963.951 -12963.951 307.52299 307.52299 48652.21 48652.21 1256.2704 1256.2704 Loop time of 31.3139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.698 hours/ns, 31.935 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.734 | 30.734 | 30.734 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089936 | 0.089936 | 0.089936 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46821 | 0.46821 | 0.46821 | 0.0 | 1.50 Other | | 0.02166 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708700 ave 708700 max 708700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708700 Ave neighs/atom = 177.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932226012354, Press = 0.406191653295273 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -12804.989 -12804.989 -12963.951 -12963.951 307.52299 307.52299 48652.21 48652.21 1256.2704 1256.2704 117000 -12805.968 -12805.968 -12969.096 -12969.096 315.58315 315.58315 48740.326 48740.326 -1490.5594 -1490.5594 Loop time of 31.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.718 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.095 | 31.095 | 31.095 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26139 | 0.26139 | 0.26139 | 0.0 | 0.83 Other | | 0.04954 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709572 ave 709572 max 709572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709572 Ave neighs/atom = 177.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935679455338, Press = -0.388766813574314 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -12805.968 -12805.968 -12969.096 -12969.096 315.58315 315.58315 48740.326 48740.326 -1490.5594 -1490.5594 118000 -12800.7 -12800.7 -12963.503 -12963.503 314.95442 314.95442 48691.215 48691.215 298.95882 298.95882 Loop time of 31.5274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.718 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.978 | 30.978 | 30.978 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42385 | 0.42385 | 0.42385 | 0.0 | 1.34 Other | | 0.02134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 708822 ave 708822 max 708822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708822 Ave neighs/atom = 177.206 Neighbor list builds = 0 Dangerous builds = 0 48682.0957271843 LAMMPS calculation completed