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 = 3.3681 3.3681 3.3681 Created orthogonal box = (0 0 0) to (33.681 33.681 33.681) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.020314 secs Initial system volume: 38208.068427331 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43743.542 -43743.542 -43819.289 -43819.289 293.15 293.15 38208.068 38208.068 2117.6044 2117.6044 1000 -44511.422 -44511.422 -44603.23 -44603.23 355.30919 355.30919 37918.047 37918.047 6763.4942 6763.4942 Loop time of 56.8751 on 1 procs for 1000 steps with 2000 atoms Performance: 1.519 ns/day, 15.799 hours/ns, 17.582 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.647 | 54.647 | 54.647 | 0.0 | 96.08 Neigh | 1.5411 | 1.5411 | 1.5411 | 0.0 | 2.71 Comm | 0.33882 | 0.33882 | 0.33882 | 0.0 | 0.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32757 | 0.32757 | 0.32757 | 0.0 | 0.58 Other | | 0.02024 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20112 ave 20112 max 20112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82476e+06 ave 3.82476e+06 max 3.82476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3824762 Ave neighs/atom = 1912.38 Neighbor list builds = 6 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) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44511.422 -44511.422 -44603.23 -44603.23 355.30919 355.30919 37918.047 37918.047 6763.4942 6763.4942 2000 -44617.403 -44617.403 -44688.069 -44688.069 273.48669 273.48669 37919.053 37919.053 -13900.546 -13900.546 Loop time of 53.2661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.622 ns/day, 14.796 hours/ns, 18.774 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.389 | 52.389 | 52.389 | 0.0 | 98.35 Neigh | 0.23909 | 0.23909 | 0.23909 | 0.0 | 0.45 Comm | 0.41202 | 0.41202 | 0.41202 | 0.0 | 0.77 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18564 | 0.18564 | 0.18564 | 0.0 | 0.35 Other | | 0.03997 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8323e+06 ave 3.8323e+06 max 3.8323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832298 Ave neighs/atom =tom = 1913.39 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) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44583.208 -44583.208 -44674.387 -44674.387 352.87546 352.87546 37885.464 37885.464 2634.1142 2634.1142 3000 -44592.561 -44592.561 -44669.907 -44669.907 299.33691 299.33691 37896.826 37896.826 -1589.8067 -1589.8067 Loop time of 51.4123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.281 hours/ns, 19.451 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 | 50.827 | 50.827 | 50.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2434 | 0.2434 | 0.2434 | 0.0 | 0.47 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30241 | 0.30241 | 0.30241 | 0.0 | 0.59 Other | | 0.03991 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83209e+06 ave 3.83209e+06 max 3.83209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832094 Ave neighs/atom = 1916.05 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) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44592.561 -44592.561 -44669.907 -44669.907 299.33691 299.33691 37896.826 37896.826 -1589.8067 -1589.8067 4000 -44592.003 -44592.003 -44676.985 -44676.985 328.88681 328.88681 37897.534 37897.534 -3260.4742 -3260.4742 Loop time of 47.6524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.813 ns/day, 13.237 hours/ns, 20.985 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.149 | 47.149 | 47.149 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25697 | 0.25697 | 0.25697 | 0.0 | 0.54 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18647 | 0.18647 | 0.18647 | 0.0 | 0.39 Other | | 0.0597 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82988e+06 ave 3.82988e+06 max 3.82988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829882 Ave neighs/atom = 1914.94 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) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -44592.003 -44592.003 -44676.985 -44676.985 328.88681 328.88681 37897.534 37897.534 -3260.4742 -3260.4742 5000 -44586.453 -44586.453 -44678.895 -44678.895 357.75877 357.75877 37886.133 37886.133 1569.7704 1569.7704 Loop time of 48.0422 on 1 procs for 1000 steps with 2000 atoms Performance: 1.798 ns/day, 13.345 hours/ns, 20.815 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.465 | 47.465 | 47.465 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29031 | 0.29031 | 0.29031 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24739 | 0.24739 | 0.24739 | 0.0 | 0.51 Other | | 0.03948 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19994 ave 19994 max 19994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83133e+06 ave 3.83133e+06 max 3.83133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831330 Ave neighs/atom = 1915.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.9992124024, Press = -207.622259253779 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -44586.453 -44586.453 -44678.895 -44678.895 357.75877 357.75877 37886.133 37886.133 1569.7704 1569.7704 6000 -44593.717 -44593.717 -44679.885 -44679.885 333.48165 333.48165 37904.145 37904.145 -5825.6045 -5825.6045 Loop time of 43.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.984 hours/ns, 23.178 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 | 42.496 | 42.496 | 42.496 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37691 | 0.37691 | 0.37691 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23101 | 0.23101 | 0.23101 | 0.0 | 0.54 Other | | 0.03976 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20034 ave 20034 max 20034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83173e+06 ave 3.83173e+06 max 3.83173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831732 Ave neighs/atom = 1915.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.864706250738, Press = -31.0026360809062 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -44593.717 -44593.717 -44679.885 -44679.885 333.48165 333.48165 37904.145 37904.145 -5825.6045 -5825.6045 7000 -44586.648 -44586.648 -44676.004 -44676.004 345.81751 345.81751 37889.024 37889.024 1268.035 1268.035 Loop time of 42.047 on 1 procs for 1000 steps with 2000 atoms Performance: 2.055 ns/day, 11.680 hours/ns, 23.783 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 | 41.516 | 41.516 | 41.516 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30001 | 0.30001 | 0.30001 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.46 Other | | 0.03966 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82969e+06 ave 3.82969e+06 max 3.82969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829692 Ave neighs/atom = 1914.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.566769938942, Press = -2.71202238029688 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -44586.648 -44586.648 -44676.004 -44676.004 345.81751 345.81751 37889.024 37889.024 1268.035 1268.035 8000 -44592.564 -44592.564 -44676.984 -44676.984 326.71447 326.71447 37904.035 37904.035 -6050.032 -6050.032 Loop time of 38.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.761 hours/ns, 25.813 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 | 38.287 | 38.287 | 38.287 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.57 Other | | 0.03963 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19994 ave 19994 max 19994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8314e+06 ave 3.8314e+06 max 3.8314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831398 Ave neighs/atom = 1915.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.188379776066, Press = 5.09723124375725 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44592.564 -44592.564 -44676.984 -44676.984 326.71447 326.71447 37904.035 37904.035 -6050.032 -6050.032 9000 -44589.885 -44589.885 -44675.117 -44675.117 329.85723 329.85723 37890.807 37890.807 203.37599 203.37599 Loop time of 39.0734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.211 ns/day, 10.854 hours/ns, 25.593 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.632 | 38.632 | 38.632 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22971 | 0.22971 | 0.22971 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19214 | 0.19214 | 0.19214 | 0.0 | 0.49 Other | | 0.01954 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20012 ave 20012 max 20012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82993e+06 ave 3.82993e+06 max 3.82993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829930 Ave neighs/atom = 1914.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505605465327, Press = 8.76194710556261 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -44589.885 -44589.885 -44675.117 -44675.117 329.85723 329.85723 37890.807 37890.807 203.37599 203.37599 10000 -44588.863 -44588.863 -44679.008 -44679.008 348.87254 348.87254 37894.363 37894.363 -1549.9301 -1549.9301 Loop time of 39.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.931 hours/ns, 25.413 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.97 | 38.97 | 38.97 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21098 | 0.21098 | 0.21098 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.29 Other | | 0.05616 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20022 ave 20022 max 20022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83195e+06 ave 3.83195e+06 max 3.83195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831948 Ave neighs/atom = 1915.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.227040335048, Press = -0.286188623488293 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -44588.863 -44588.863 -44679.008 -44679.008 348.87254 348.87254 37894.363 37894.363 -1549.9301 -1549.9301 11000 -44592.132 -44592.132 -44675.929 -44675.929 324.3025 324.3025 37893.048 37893.048 -590.4668 -590.4668 Loop time of 40.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.160 ns/day, 11.112 hours/ns, 24.999 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 | 39.428 | 39.428 | 39.428 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31947 | 0.31947 | 0.31947 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20493 | 0.20493 | 0.20493 | 0.0 | 0.51 Other | | 0.04977 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20018 ave 20018 max 20018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83129e+06 ave 3.83129e+06 max 3.83129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831286 Ave neighs/atom = 1915.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304350763831, Press = 2.62234880138328 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -44592.132 -44592.132 -44675.929 -44675.929 324.3025 324.3025 37893.048 37893.048 -590.4668 -590.4668 12000 -44587.501 -44587.501 -44674.171 -44674.171 335.42005 335.42005 37897.781 37897.781 -1632.6188 -1632.6188 Loop time of 44.653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.935 ns/day, 12.404 hours/ns, 22.395 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.938 | 43.938 | 43.938 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33161 | 0.33161 | 0.33161 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29386 | 0.29386 | 0.29386 | 0.0 | 0.66 Other | | 0.08995 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83133e+06 ave 3.83133e+06 max 3.83133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831334 Ave neighs/atom = 1915.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208951892608, Press = 0.416017116120542 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -44587.501 -44587.501 -44674.171 -44674.171 335.42005 335.42005 37897.781 37897.781 -1632.6188 -1632.6188 13000 -44592.684 -44592.684 -44674.298 -44674.298 315.85486 315.85486 37907.888 37907.888 -7166.8582 -7166.8582 Loop time of 47.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.198 hours/ns, 21.047 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 | 46.938 | 46.938 | 46.938 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30966 | 0.30966 | 0.30966 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.39 Other | | 0.07983 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19984 ave 19984 max 19984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8314e+06 ave 3.8314e+06 max 3.8314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831404 Ave neighs/atom = 1915.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201813213551, Press = 1.57453956320048 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -44592.684 -44592.684 -44674.298 -44674.298 315.85486 315.85486 37907.888 37907.888 -7166.8582 -7166.8582 14000 -44589.111 -44589.111 -44674.943 -44674.943 332.17915 332.17915 37898.025 37898.025 -2285.0897 -2285.0897 Loop time of 45.367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.602 hours/ns, 22.042 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.782 | 44.782 | 44.782 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31063 | 0.31063 | 0.31063 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 0.47 Other | | 0.06005 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82865e+06 ave 3.82865e+06 max 3.82865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828646 Ave neighs/atom = 1914.32 Neighbor list builds = 0 Dangerous buils = 0 flag: Temp = 293.144661101969, Press = -2.68258380437073 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -44611.796 -44611.796 -44687.014 -44687.014 291.10166 291.10166 37883.911 37883.911 1095.5378 1095.5378 15000 -44607.012 -44607.012 -44685.508 -44685.508 303.78516 303.78516 37869.211 37869.211 7054.6354 7054.6354 Loop time of 43.3328 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 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 | 42.618 | 42.618 | 42.618 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30031 | 0.30031 | 0.30031 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31471 | 0.31471 | 0.31471 | 0.0 | 0.73 Other | | 0.1002 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20052 ave 20052 max 20052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82737e+06 ave 3.82737e+06 max 3.82737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827366 Ave neighs/atom = 1913.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.168065091311, Press = 6.03880256393537 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -44607.012 -44607.012 -44685.508 -44685.508 303.78516 303.78516 37869.211 37869.211 7054.6354 7054.6354 16000 -44610.662 -44610.662 -44685.193 -44685.193 288.44322 288.44322 37890.544 37890.544 -1381.4499 -1381.4499 Loop time of 44.4205 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.339 hours/ns, 22.512 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.922 | 43.922 | 43.922 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23857 | 0.23857 | 0.23857 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23925 | 0.23925 | 0.23925 | 0.0 | 0.54 Other | | 0.02016 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20048 ave 20048 max 20048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8288e+06 ave 3.8288e+06 max 3.8288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828800 Ave neighs/atom = 1914.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.10619863825, Press = 2.25829772149576 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -44610.662 -44610.662 -44685.193 -44685.193 288.44322 288.44322 37890.544 37890.544 -1381.4499 -1381.4499 17000 -44609.175 -44609.175 -44685.266 -44685.266 294.48052 294.48052 37888.032 37888.032 18.455219 18.455219 Loop time of 44.4646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.351 hours/ns, 22.490 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.881 | 43.881 | 43.881 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24906 | 0.24906 | 0.24906 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 0.66 Other | | 0.04042 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82628e+06 ave 3.82628e+06 max 3.82628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826278 Ave neighs/atom = 1913.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.180976796051, Press = -0.431904352168981 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -44609.175 -44609.175 -44685.266 -44685.266 294.48052 294.48052 37888.032 37888.032 18.455219 18.455219 18000 -44608.244 -44608.244 -44684.56 -44684.56 295.35325 295.35325 37883.317 37883.317 1210.8647 1210.8647 Loop time of 43.3629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.992 ns/day, 12.045 hours/ns, 23.061 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.808 | 42.808 | 42.808 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22938 | 0.22938 | 0.22938 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29482 | 0.29482 | 0.29482 | 0.0 | 0.68 Other | | 0.03018 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20018 ave 20018 max 20018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82732e+06 ave 3.82732e+06 max 3.82732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827320 Ave neighs/atom = 1913.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111083230275, Press = 0.272651572079495 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -44608.244 -44608.244 -44684.56 -44684.56 295.35325 295.35325 37883.317 37883.317 1210.8647 1210.8647 19000 -44611.752 -44611.752 -44687.614 -44687.614 293.59582 293.59582 37904.376 37904.376 -7608.1167 -7608.1167 Loop time of 44.3398 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.317 hours/ns, 22.553 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.796 | 43.796 | 43.796 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26889 | 0.26889 | 0.26889 | 0.0 | 0.61 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23507 | 0.23507 | 0.23507 | 0.0 | 0.53 Other | | 0.04029 | | | 0.09 Nlocal: 2000 ave 2000 ma max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20036 ave 20036 max 20036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83162e+06 ave 3.83162e+06 max 3.83162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831616 Ave neighs/atom = 1915.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096028772412, Press = -4.36851613957407 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -44593.569 -44593.569 -44675.84 -44675.84 318.39557 318.39557 37906.345 37906.345 -5926.3061 -5926.3061 20000 -44588.376 -44588.376 -44676.195 -44676.195 339.86705 339.86705 37911.041 37911.041 -8195.3246 -8195.3246 Loop time of 40.1504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.153 hours/ns, 24.906 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 | 39.612 | 39.612 | 39.612 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28879 | 0.28879 | 0.28879 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20978 | 0.20978 | 0.20978 | 0.0 | 0.52 Other | | 0.03996 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19981 ave 19981 max 19981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83024e+06 ave 3.83024e+06 max 3.83024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830240 Ave neighs/atom = 1915.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931243584592, Press = -1.53033678846857 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -44588.376 -44588.376 -44676.195 -44676.195 339.86705 339.86705 37911.041 37911.041 -8195.3246 -8195.3246 21000 -44593.467 -44593.467 -44679.043 -44679.043 331.18878 331.18878 37902.686 37902.686 -5022.6254 -5022.6254 Loop time of 42.4259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.785 hours/ns, 23.571 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 | 41.863 | 41.863 | 41.863 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24891 | 0.24891 | 0.24891 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25413 | 0.25413 | 0.25413 | 0.0 | 0.60 Other | | 0.05962 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82933e+06 ave 3.82933e+06 max 3.82933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829328 Ave neighs/atom = 1914.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835064200932, Press = 0.786533242106567 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -44593.467 -44593.467 -44679.043 -44679.043 331.18878 331.18878 37902.686 37902.686 -5022.6254 -5022.6254 22000 -44587.369 -44587.369 -44676.047 -44676.047 343.19623 343.19623 37904.499 37904.499 -5349.7788 -5349.7788 Loop time of 41.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.453 hours/ns, 24.255 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.724 | 40.724 | 40.724 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21108 | 0.21108 | 0.21108 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23459 | 0.23459 | 0.23459 | 0.0 | 0.57 Other | | 0.05994 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20022 ave 20022 max 20022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82978e+06 ave 3.82978e+06 max 3.82978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829782 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793095499477, Press = -1.77398512379863 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -44587.369 -44587.369 -44676.047 -44676.047 343.19623 343.19623 37904.499 37904.499 -5349.7788 -5349.7788 23000 -44592.241 -44592.241 -44677.182 -44677.182 328.72872 328.72872 37905.87 37905.87 -6014.2027 -6014.2027 Loop time of 40.8264 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.341 hours/ns, 24.494 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.244 | 40.244 | 40.244 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31096 | 0.31096 | 0.31096 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23203 | 0.23203 | 0.23203 | 0.0 | 0.57 Other | | 0.03983 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20026 ave 20026 max 20026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82991e+06 ave 3.82991e+06 max 3.82991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829910 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887261175057, Press = 0.215251026979485 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -44592.241 -44592.241 -44677.182 -44677.182 328.72872 328.72872 37905.87 37905.87 -6014.2027 -6014.2027 24000 -44591.319 -44591.319 -44676.115 -44676.115 328.1714 328.1714 37897.048 37897.048 -2424.1641 -2424.1641 Loop time of 41.036 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.369 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 | 40.372 | 40.372 | 75 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17885 | 0.17885 | 0.17885 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23422 | 0.23422 | 0.23422 | 0.0 | 0.58 Other | | 0.05961 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82915e+06 ave 3.82915e+06 max 3.82915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829154 Ave neighs/atom = 1914.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.296316640999, Press = 0.386345735725398 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -44600.366 -44600.366 -44666.251 -44666.251 254.98369 254.98369 37909.817 37909.817 -6432.8841 -6432.8841 25000 -44603.283 -44603.283 -44667.637 -44667.637 249.05536 249.05536 37919.442 37919.442 -10473.282 -10473.282 Loop time of 46.0069 on 1 procs for 1000 steps with 2000 atoms Performance: 1.878 ns/day, 12.780 hours/ns, 21.736 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.227 | 45.227 | 45.227 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42936 | 0.42936 | 0.42936 | 0.0 | 0.93 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29114 | 0.29114 | 0.29114 | 0.0 | 0.63 Other | | 0.05968 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82675e+06 ave 3.82675e+06 max 3.82675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826752 Ave neighs/atom = 1913.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.258914767533, Press = -1.41888423739976 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -44603.283 -44603.283 -44667.637 -44667.637 249.05536 249.05536 37919.442 37919.442 -10473.282 -10473.282 26000 -44601.376 -44601.376 -44668.785 -44668.785 260.87703 260.87703 37905.957 37905.957 -5043.9754 -5043.9754 Loop time of 47.2345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.829 ns/day, 13.121 hours/ns, 21.171 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.615 | 46.615 | 46.615 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35167 | 0.35167 | 0.35167 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20854 | 0.20854 | 0.20854 | 0.0 | 0.44 Other | | 0.05966 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82599e+06 ave 3.82599e+06 max 3.82599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3825994 Ave neighs/atom = 1913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.242255552457, Press = -1.7597982883679 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -44601.376 -44601.376 -44668.785 -44668.785 260.87703 260.87703 37905.957 37905.957 -5043.9754 -5043.9754 27000 -44604.684 -44604.684 -44667.206 -44667.206 241.96711 241.96711 37891.699 37891.699 628.79276 628.79276 Loop time of 46.6982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.168 | 46.168 | 46.168 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22969 | 0.22969 | 0.22969 | 0.0 | 0.49 Other | | 0.07955 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82705e+06 ave 3.82705e+06 max 3.82705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827052 Ave neighs/atom = 1913.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225555009422, Press = -1.03612348036605 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -44604.684 -44604.684 -44667.206 -44667.206 241.96711 241.96711 37891.699 37891.699 628.79276 628.79276 28000 -44603.398 -44603.398 -44667.846 -44667.846 249.42081 249.42081 37881.293 37881.293 5125.4751 5125.4751 Loop time of 43.9477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.472 | 43.472 | 43.472 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25058 | 0.25058 | 0.25058 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20521 | 0.20521 | 0.20521 | 0.0 | 0.47 Other | | 0.01958 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82877e+06 ave 3.82877e+06 max 3.82877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828772 Ave neighs/atom = 1914.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.247685865115, Press = 0.32909491136712 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -44603.398 -44603.398 -44667.846 -44667.846 249.42081 249.42081 37881.293 37881.293 5125.4751 5125.4751 29000 -44600.698 -44600.698 -44667.501 -44667.501 258.53472 258.53472 37887.952 37887.952 2232.8501 2232.8501 Loop time of 39.8773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.077 hours/ns, 25.077 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 | 39.338 | 39.338 | 39.338 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37966 | 0.37966 | 0.37966 | 0.0 | 0.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.35 Other | | 0.01924 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20045 ave 20045 max 20045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8292e+06 ave 3.8292e+06 max 3.8292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829200 Ave neighs/atom = 1914.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272901731899, Press = 0.383969190789512 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -44600.698 -44600.698 -44667.501 -44667.501 258.53472 258.53472 37887.952 37887.952 2232.8501 2232.8501 30000 -44604.551 -44604.551 -44669.366 -44669.366 250.84348 250.84348 37888.788 37888.788 1321.6719 1321.6719 Loop time of 40.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.146 hours/ns, 24.921 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 | 39.674 | 39.674 | 39.674 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2526 | 0.2526 | 0.2526 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.37 Other | | 0.04944 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82869e+06 ave 3.82869e+06 max 3.82869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828688 Ave neighs/atom = 1914.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.247778643519, Press = 0.618061410861217 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -44604.551 -44604.551 -44669.366 -44669.366 250.84348 250.84348 37888.788 37888.788 1321.6719 1321.6719 31000 -44600.844 -44600.844 -44666.572 -44666.572 254.37607 254.37607 37898.789 37898.789 -2101.3194 -2101.3194 Loop time of 38.7197 on 1 procs for 1000 steps with 2000 atoms Performance: 2.231 ns/day, 10.755 hours/ns, 25.827 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 | 38.319 | 38.319 | 38.319 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20945 | 0.20945 | 0.20945 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.39 Other | | 0.03966 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20048 ave 20048 max 20048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83178e+06 ave 3.83178e+06 max 3.83178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831778 Ave neighs/atom = 1915.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732644432238, Press = -0.841851441541116 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -44590.323 -44590.323 -44675.811 -44675.811 330.84848 330.84848 37895.79 37895.79 -1623.2737 -1623.2737 32000 -44584.565 -44584.565 -44673.806 -44673.806 345.37282 345.37282 37891.531 37891.531 372.74805 372.74805 Loop time of 40.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.150 ns/day, 11.162 hours/ns, 24.887 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 | 39.603 | 39.603 | 39.603 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28548 | 0.28548 | 0.28548 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25371 | 0.25371 | 0.25371 | 0.0 | 0.63 Other | | 0.03952 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19997 ave 19997 max 19997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83065e+06 ave 3.83065e+06 max 3.83065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830646 Ave neighs/atom = 1915.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821907352926, Press = 0.305845247249467 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -44584.565 -44584.565 -44673.806 -44673.806 345.37282 345.37282 37891.531 37891.531 372.74805 372.74805 33000 -44592.371 -44592.371 -44676.763 -44676.763 326.60531 326.60531 37890.738 37890.738 173.38552 173.38552 Loop time of 34.6561 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.627 hours/ns, 28.855 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.278 | 34.278 | 34.278 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20839 | 0.20839 | 0.20839 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.43 Other | | 0.0194 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83081e+06 ave 3.83081e+06 max 3.83081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830812 Ave neighs/atom = 1915.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887149699802, Press = 0.0928029353301243 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -44592.371 -44592.371 -44676.763 -44676.763 326.60531 326.60531 37890.738 37890.738 173.38552 173.38552 34000 -44586.694 -44586.694 -44673.2 -44673.2 334.7851 334.7851 37892.953 37892.953 203.15602 203.15602 Loop time of 38.6867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.746 hours/ns, 25.849 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 | 38.197 | 38.197 | 38.197 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 0.56 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1912 | 0.1912 | 0.1912 | 0.0 | 0.49 Other | | 0.0818 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83119e+06 ave 3.83119e+06 max 3.83119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831194 Ave neighs/atom = 1915.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923698644861, Press = -0.472791761110742 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -44586.694 -44586.694 -44673.2 -44673.2 334.7851 334.7851 37892.953 37892.953 203.15602 203.15602 35000 -44592.669 -44592.669 -44677.874 -44677.874 329.75376 329.75376 37900.222 37900.222 -3786.1626 -3786.1626 Loop time of 36.3026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.084 hours/ns, 27.546 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 | 35.837 | 35.837 | 35.837 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25001 | 0.25001 | 0.25001 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13606 | 0.13606 | 0.13606 | 0.0 | 0.37 Other | | 0.07962 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83116e+06 ave 3.83116e+06 max 3.83116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831156 Ave neighs/atom = 1915.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962806410623, Press = -0.899389998341194 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -44592.669 -44592.669 -44677.874 -44677.874 329.75376 329.75376 37900.222 37900.222 -3786.1626 -3786.1626 36000 -44591.321 -44591.321 -44678.331 -44678.331 336.73851 336.73851 37902.75 37902.75 -4808.4365 -4808.4365 Loop time of 36.885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.111 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.553 | 36.553 | 36.553 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1902 | 0.1902 | 0.1902 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.33 Other | | 0.01951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83017e+06 ave 3.83017e+06 max 3.83017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830168 Ave neighs/atom = 1915.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894793848887, Press = -0.350952018457133 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -44591.321 -44591.321 -44678.331 -44678.331 336.73851 336.73851 37902.75 37902.75 -4808.4365 -4808.4365 37000 -44588.206 -44588.206 -44674.714 -44674.714 334.79533 334.79533 37896.631 37896.631 -1567.6576 -1567.6576 Loop time of 35.8217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.412 ns/day, 9.950 hours/ns, 27.916 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 | 35.28 | 35.28 | 35.28 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25101 | 0.25101 | 0.25101 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21082 | 0.21082 | 0.21082 | 0.0 | 0.59 Other | | 0.07979 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19994 ave 19994 max 19994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82998e+06 ave 3.82998e+06 max 3.82998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829982 Ave neighs/atom = 1914.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86562631427, Press = 0.955582482281601 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -44588.206 -44588.206 -44674.714 -44674.714 334.79533 334.79533 37896.631 37896.631 -1567.6576 -1567.6576 38000 -44594.913 -44594.913 -44677.329 -44677.329 318.95907 318.95907 37889.417 37889.417 586.71186 586.71186 Loop time of 37.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.314 ns/day, 10.370 hours/ns, 26.788 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 | 36.662 | 36.662 | 36.662 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30845 | 0.30845 | 0.30845 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29041 | 0.29041 | 0.29041 | 0.0 | 0.78 Other | | 0.06949 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20018 ave 20018 max 20018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83032e+06 ave 3.83032e+06 max 3.83032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830322 Ave neighs/atom = 1915.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799869688847, Press = 0.428384351217949 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -44594.913 -44594.913 -44677.329 -44677.329 318.95907 318.95907 37889.417 37889.417 586.71186 586.71186 39000 -44590.734 -44590.734 -44674.959 -44674.959 325.95994 325.95994 37898.61 37898.61 -2489.4822 -2489.4822 Loop time of 35.7533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.417 ns/day, 9.931 hours/ns, 27.969 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.374 | 35.374 | 35.374 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18998 | 0.18998 | 0.18998 | 0.0 | 0.53 Other | | 0.03937 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20026 ave 20026 max 20026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83157e+06 ave 3.83157e+06 max 3.83157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831572 Ave neighs/atom = 1915.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782792130844, Press = 0.681435759738556 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -44590.734 -44590.734 -44674.959 -44674.959 325.95994 325.95994 37898.61 37898.61 -2489.4822 -2489.4822 40000 -44590.071 -44590.071 -44675.935 -44675.935 332.30325 332.30325 37896.142 37896.142 -1869.2249 -1869.2249 Loop time of 35.8735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.408 ns/day, 9.965 hours/ns, 27.876 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 | 35.322 | 35.322 | 35.322 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25073 | 0.25073 | 0.25073 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22095 | 0.22095 | 0.22095 | 0.0 | 0.62 Other | | 0.07961 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83083e+06 ave 3.83083e+06 max 3.83083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830834 Ave neighs/atom = 1915.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749276825898, Press = 1.60693754030849 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -44590.071 -44590.071 -44675.935 -44675.935 332.30325 332.30325 37896.142 37896.142 -1869.2249 -1869.2249 41000 -44592.45 -44592.45 -44678.4 -44678.4 332.63849 332.63849 37891.689 37891.689 -394.53447 -394.53447 Loop time of 35.2825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.343 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.863 | 34.863 | 34.863 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 0.59 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.37 Other | | 0.07962 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83077e+06 ave 3.83077e+06 max 3.83077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830766 Ave neighs/atom = 1915.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776168401143, Press = 1.24495240565727 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -44592.45 -44592.45 -44678.4 -44678.4 332.63849 332.63849 37891.689 37891.689 -394.53447 -394.53447 42000 -44589.399 -44589.399 -44674.785 -44674.785 330.45326 330.45326 37886.921 37886.921 2188.6523 2188.6523 Loop time of 37.4348 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.713 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.974 | 36.974 | 36.974 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23098 | 0.23098 | 0.23098 | 0.0 | 0.62 Other | | 0.04173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20002 ave 20002 max 20002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.831e+06 ave 3.831e+06 max 3.831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831004 Ave neighs/atom = 1915.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777602721902, Press = 0.807700645341536 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -44589.399 -44589.399 -44674.785 -44674.785 330.45326 330.45326 37886.921 37886.921 2188.6523 2188.6523 43000 -44586.193 -44586.193 -44674.016 -44674.016 339.88387 339.88387 37880.314 37880.314 5097.275 5097.275 Loop time of 35.6647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.907 hours/ns, 28.039 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.267 | 35.267 | 35.267 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19012 | 0.19012 | 0.19012 | 0.0 | 0.53 Other | | 0.05946 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83153e+06 ave 3.83153e+06 max 3.83153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831526 Ave neighs/atom = 1915.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818581073188, Press = 0.419263057291911 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -44586.193 -44586.193 -44674.016 -44674.016 339.88387 339.88387 37880.314 37880.314 5097.275 5097.275 44000 -44592.506 -44592.506 -44678.099 -44678.099 331.25468 331.25468 37887.738 37887.738 1270.63 1270.63 Loop time of 34.0232 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.451 hours/ns, 29.392 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 | 33.664 | 33.664 | 33.664 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17171 | 0.17171 | 0.17171 | 0.0 | 0.50 Other | | 0.03939 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83254e+06 ave 3.83254e+06 max 3.83254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832538 Ave neighs/atom = 1916.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872418790512, Press = 0.246891673903498 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -44592.506 -44592.506 -44678.099 -44678.099 331.25468 331.25468 37887.738 37887.738 1270.63 1270.63 45000 -44590.217 -44590.217 -44676.43 -44676.43 333.65295 333.65295 37878.469 37878.469 5254.1446 5254.1446 Loop time of 37.9241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.368 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 | 37.415 | 37.415 | 37.415 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27846 | 0.27846 | 0.27846 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19092 | 0.19092 | 0.19092 | 0.0 | 0.50 Other | | 0.03947 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20016 ave 20016 max 20016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83149e+06 ave 3.83149e+06 max 3.83149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831488 Ave neighs/atom = 1915.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840658793281, Press = 0.512003506769909 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -44590.217 -44590.217 -44676.43 -44676.43 333.65295 333.65295 37878.469 37878.469 5254.1446 5254.1446 46000 -44594.203 -44594.203 -44678.651 -44678.651 326.82264 326.82264 37876.097 37876.097 5580.8188 5580.8188 Loop time of 41.821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.617 hours/ns, 23.911 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.342 | 41.342 | 41.342 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.31 Other | | 0.03956 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19992 ave 19992 max 19992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83232e+06 ave 3.83232e+06 max 3.83232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832316 Ave neighs/atom = 1916.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830746448377, Press = 0.0346526900264141 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -44594.203 -44594.203 -44678.651 -44678.651 326.82264 326.82264 37876.097 37876.097 5580.8188 5580.8188 47000 -44589.466 -44589.466 -44674.536 -44674.536 329.23153 329.23153 37894.986 37894.986 -1125.2301 -1125.2301 Loop time of 39.974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.016 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 | 39.374 | 39.374 | 39.374 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24909 | 0.24909 | 0.24909 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29089 | 0.29089 | 0.29089 | 0.0 | 0.73 Other | | 0.05964 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20022 ave 20022 max 20022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83287e+06 ave 3.83287e+06 max 3.83287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832866 Ave neighs/atom = 1916.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766544256304, Press = -1.98259580750272 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -44589.466 -44589.466 -44674.536 -44674.536 329.23153 329.23153 37894.986 37894.986 -1125.2301 -1125.2301 48000 -44592.155 -44592.155 -44676.742 -44676.742 327.36187 327.36187 37906.658 37906.658 -6118.6979 -6118.6979 Loop time of 39.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.163 ns/day, 11.093 hours/ns, 25.040 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.451 | 39.451 | 39.451 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17104 | 0.17104 | 0.17104 | 0.0 | 0.43 Other | | 0.07473 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83075e+06 ave 3.83075e+06 max 3.83075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830752 Ave neighs/atom = 1915.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770182688955, Press = -1.25620222913157 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -44592.155 -44592.155 -44676.742 -44676.742 327.36187 327.36187 37906.658 37906.658 -6118.6979 -6118.6979 49000 -44585.675 -44585.675 -44674.629 -44674.629 344.26134 344.26134 37907.052 37907.052 -5871.601 -5871.601 Loop time of 39.7183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.175 ns/day, 11.033 hours/ns, 25.177 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 | 39.211 | 39.211 | 39.211 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25611 | 0.25611 | 0.25611 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2113 | 0.2113 | 0.2113 | 0.0 | 0.53 Other | | 0.03963 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19998 ave 19998 max 19998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83015e+06 ave 3.83015e+06 max 3.83015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830154 Ave neighs/atom = 1915.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853025504543, Press = -0.646753295047754 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -44585.675 -44585.675 -44674.629 -44674.629 344.26134 344.26134 37907.052 37907.052 -5871.601 -5871.601 50000 -44590.797 -44590.797 -44676.078 -44676.078 330.04706 330.04706 37891.527 37891.527 -0.60279235 -0.60279235 Loop time of 39.4933 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.970 hours/ns, 25.321 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.942 | 38.942 | 38.942 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24928 | 0.24928 | 0.24928 | 0.0 | 0.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26203 | 0.26203 | 0.26203 | 0.0 | 0.66 Other | | 0.03959 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20012 ave 20012 max 20012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82977e+06 ave 3.82977e+06 max 3.82977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829772 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886828810836, Press = 0.0593671829434906 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -44590.797 -44590.797 -44676.078 -44676.078 330.04706 330.04706 37891.527 37891.527 -0.60279235 -0.60279235 51000 -44589.431 -44589.431 -44675.988 -44675.988 334.98379 334.98379 37890.143 37890.143 708.67548 708.67548 Loop time of 36.87 on 1 procs for 1000 steps with 2000 atoms Performance: 2.343 ns/day, 10.242 hours/ns, 27.122 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 | 36.43 | 36.43 | 36.43 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20843 | 0.20843 | 0.20843 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 0.52 Other | | 0.03952 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20000 ave 20000 max 20000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83141e+06 ave 3.83141e+06 max 3.83141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831414 Ave neighs/atom = 1915.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893811059145, Press = 0.686036730526771 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -44589.431 -44589.431 -44675.988 -44675.988 334.98379 334.98379 37890.143 37890.143 708.67548 708.67548 52000 -44589.999 -44589.999 -44675.819 -44675.819 332.1313 332.1313 37883.5 37883.5 3307.0274 3307.0274 Loop time of 36.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.336 ns/day, 10.273 hours/ns, 27.040 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.573 | 36.573 | 36.573 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20112 | 0.20112 | 0.20112 | 0.0 | 0.54 Other | | 0.03968 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83123e+06 ave 3.83123e+06 max 3.83123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831228 Ave neighs/atom = 1915.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878665538619, Press = 0.436886570967604 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -44589.999 -44589.999 -44675.819 -44675.819 332.1313 332.1313 37883.5 37883.5 3307.0274 3307.0274 53000 -44588.039 -44588.039 -44677.476 -44677.476 346.13007 346.13007 37887.836 37887.836 1506.9792 1506.9792 Loop time of 37.441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.400 hours/ns, 26.709 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.873 | 36.873 | 36.873 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34009 | 0.34009 | 0.34009 | 0.0 | 0.91 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.18851 | 0.18851 | 0.18851 | 0.0 | 0.50 Other | | 0.03939 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83185e+06 ave 3.83185e+06 max 3.83185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831848 Ave neighs/atom = 1915.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942120427282, Press = -0.219328451798694 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -44588.039 -44588.039 -44677.476 -44677.476 346.13007 346.13007 37887.836 37887.836 1506.9792 1506.9792 54000 -44589.863 -44589.863 -44675.438 -44675.438 331.18362 331.18362 37888.362 37888.362 1362.4057 1362.4057 Loop time of 37.6533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.459 hours/ns, 26.558 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.093 | 37.093 | 37.093 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30891 | 0.30891 | 0.30891 | 0.0 | 0.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 0.51 Other | | 0.05956 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20016 ave 20016 max 20016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83181e+06 ave 3.83181e+06 max 3.83181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831808 Ave neighs/atom = 1915.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94836930391, Press = -0.471166864376691 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -44589.863 -44589.863 -44675.438 -44675.438 331.18362 331.18362 37888.362 37888.362 1362.4057 1362.4057 55000 -44587.366 -44587.366 -44673.297 -44673.297 332.56031 332.56031 37898.06 37898.06 -2146.2212 -2146.2212 Loop time of 39.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.166 ns/day, 11.080 hours/ns, 25.071 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.409 | 39.409 | 39.409 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2468 | 0.2468 | 0.2468 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 0.46 Other | | 0.04816 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20012 ave 20012 max 20012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83158e+06 ave 3.83158e+06 max 3.83158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831576 Ave neighs/atom = 1915.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023528443632, Press = -1.0422856135332 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -44587.366 -44587.366 -44673.297 -44673.297 332.56031 332.56031 37898.06 37898.06 -2146.2212 -2146.2212 56000 -44590.261 -44590.261 -44676.693 -44676.693 334.4992 334.4992 37910.924 37910.924 -7759.8993 -7759.8993 Loop time of 43.4565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.071 hours/ns, 23.011 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.819 | 42.819 | 42.819 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28246 | 0.28246 | 0.28246 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27552 | 0.27552 | 0.27552 | 0.0 | 0.63 Other | | 0.07943 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83081e+06 ave 3.83081e+06 max 3.83081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830806 Ave neighs/atom = 1915.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04082169075, Press = -0.663135400302691 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -44590.261 -44590.261 -44676.693 -44676.693 334.4992 334.4992 37910.924 37910.924 -7759.8993 -7759.8993 57000 -44587.342 -44587.342 -44673.841 -44673.841 334.76042 334.76042 37916.449 37916.449 -9422.159 -9422.159 Loop time of 42.6767 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.855 hours/ns, 23.432 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.206 | 42.206 | 42.206 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20995 | 0.20995 | 0.20995 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22111 | 0.22111 | 0.22111 | 0.0 | 0.52 Other | | 0.03966 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20010 ave 20010 max 20010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82946e+06 ave 3.82946e+06 max 3.82946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829458 Ave neighs/atom = 1914.73 Neighbor list builds = 0 Dangerous builds = 0 37891.4188368806 LAMMPS calculation completed 36789083 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -44589.306 -44589.306 -44660.33 -44660.33 274.87016 274.87016 37903.635 37903.635 -1712.7027 -1712.7027 58000 -44588.865 -44588.865 -44658.206 -44658.206 268.35858 268.35858 37896.404 37896.404 1468.2577 1468.2577 Loop time of 41.4919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.101 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.961 | 40.961 | 40.961 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28043 | 0.28043 | 0.28043 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19063 | 0.19063 | 0.19063 | 0.0 | 0.46 Other | | 0.05968 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82911e+06 ave 3.82911e+06 max 3.82911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829106 Ave neighs/atom = 1914.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469873132275, Press = -1.12506887390673 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -44588.865 -44588.865 -44658.206 -44658.206 268.35858 268.35858 37896.404 37896.404 1468.2577 1468.2577 59000 -44588.583 -44588.583 -44657.76 -44657.76 267.72447 267.72447 37898.596 37898.596 936.14699 936.14699 Loop time of 40.506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.688 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 | 40.014 | 40.014 | 40.014 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17086 | 0.17086 | 0.17086 | 0.0 | 0.42 Other | | 0.05972 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8296e+06 ave 3.8296e+06 max 3.8296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829600 Ave neighs/atom = 1914.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474742881274, Press = -1.05012627701242 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -44588.583 -44588.583 -44657.76 -44657.76 267.72447 267.72447 37898.596 37898.596 936.14699 936.14699 60000 -44588.141 -44588.141 -44658.657 -44658.657 272.9054 272.9054 37890.86 37890.86 3414.4431 3414.4431 Loop time of 37.2513 on 1 procs for 1000 steps with 2000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.845 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 | 36.823 | 36.823 | 36.823 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21926 | 0.21926 | 0.21926 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.46 Other | | 0.03933 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82954e+06 ave 3.82954e+06 max 3.82954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829538 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457589927601, Press = -0.656758359370405 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -44588.141 -44588.141 -44658.657 -44658.657 272.9054 272.9054 37890.86 37890.86 3414.4431 3414.4431 61000 -44589.702 -44589.702 -44660.672 -44660.672 274.6598 274.6598 37906.975 37906.975 -3302.0437 -3302.0437 Loop time of 37.9507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.542 hours/ns, 26.350 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.569 | 37.569 | 37.569 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21098 | 0.21098 | 0.21098 | 0.0 | 0.56 Other | | 0.02196 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19999 ave 19999 max 19999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83031e+06 ave 3.83031e+06 max 3.83031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830308 Ave neighs/atom = 1915.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444088259239, Press = -0.858826417110599 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -44589.702 -44589.702 -44660.672 -44660.672 274.6598 274.6598 37906.975 37906.975 -3302.0437 -3302.0437 62000 -44586.415 -44586.415 -44656.702 -44656.702 272.01757 272.01757 37910.488 37910.488 -3705.4939 -3705.4939 Loop time of 38.1235 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.590 hours/ns, 26.231 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.549 | 37.549 | 37.549 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30405 | 0.30405 | 0.30405 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25089 | 0.25089 | 0.25089 | 0.0 | 0.66 Other | | 0.01966 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82889e+06 ave 3.82889e+06 max 3.82889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828888 Ave neighs/atom = 1914.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427608283182, Press = -1.54993889793562 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -44586.415 -44586.415 -44656.702 -44656.702 272.01757 272.01757 37910.488 37910.488 -3705.4939 -3705.4939 63000 -44588.575 -44588.575 -44659.727 -44659.727 275.36384 275.36384 37894.059 37894.059 2157.0262 2157.0262 Loop time of 38.2006 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 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 | 37.662 | 37.662 | 37.662 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2892 | 0.2892 | 0.2892 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23027 | 0.23027 | 0.23027 | 0.0 | 0.60 Other | | 0.01951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82843e+06 ave 3.82843e+06 max 3.82843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828430 Ave neighs/atom = 1914.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421953911814, Press = -1.67854299301383 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -44588.575 -44588.575 -44659.727 -44659.727 275.36384 275.36384 37894.059 37894.059 2157.0262 2157.0262 64000 -44586.44 -44586.44 -44658.238 -44658.238 277.86609 277.86609 37882.611 37882.611 7207.4522 7207.4522 Loop time of 38.1949 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.610 hours/ns, 26.181 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.776 | 37.776 | 37.776 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22931 | 0.22931 | 0.22931 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13002 | 0.13002 | 0.13002 | 0.0 | 0.34 Other | | 0.05953 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20044 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82991e+06 ave 3.82991e+06 max 3.82991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829906 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417017524259, Press = -0.647296442716181 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -44586.44 -44586.44 -44658.238 -44658.238 277.86609 277.86609 37882.611 37882.611 7207.4522 7207.4522 65000 -44589.368 -44589.368 -44659.38 -44659.38 270.95411 270.95411 37892.594 37892.594 2663.3192 2663.3192 Loop time of 36.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.384 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24982 | 0.24982 | 0.24982 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.30 Other | | 0.03956 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83096e+06 ave 3.83096e+06 max 3.83096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830964 Ave neighs/atom = 1915.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423739732672, Press = -0.64012101549148 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -44589.368 -44589.368 -44659.38 -44659.38 270.95411 270.95411 37892.594 37892.594 2663.3192 2663.3192 66000 -44587.176 -44587.176 -44659.359 -44659.359 279.35773 279.35773 37896.292 37896.292 1614.1716 1614.1716 Loop time of 33.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.377 hours/ns, 29.624 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.192 | 33.192 | 33.192 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26032 | 0.26032 | 0.26032 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26404 | 0.26404 | 0.26404 | 0.0 | 0.78 Other | | 0.03974 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83008e+06 ave 3.83008e+06 max 3.83008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830076 Ave neighs/atom = 1915.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398092687307, Press = -0.437573344586585 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -44587.176 -44587.176 -44659.359 -44659.359 279.35773 279.35773 37896.292 37896.292 1614.1716 1614.1716 67000 -44593.392 -44593.392 -44661.205 -44661.205 262.44145 262.44145 37904.78 37904.78 -2411.6083 -2411.6083 Loop time of 31.978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.883 hours/ns, 31.271 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 | 31.637 | 31.637 | 31.637 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.35 Other | | 0.03955 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20003 ave 20003 max 20003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82975e+06 ave 3.82975e+06 max 3.82975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829752 Ave neighs/atom = 1914.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366417703445, Press = -0.766974184282034 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -44593.392 -44593.392 -44661.205 -44661.205 262.44145 262.44145 37904.78 37904.78 -2411.6083 -2411.6083 68000 -44587.276 -44587.276 -44656.737 -44656.737 268.81968 268.81968 37907.518 37907.518 -2774.0503 -2774.0503 Loop time of 29.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.924 ns/day, 8.209 hours/ns, 33.837 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.165 | 29.165 | 29.165 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21717 | 0.21717 | 0.21717 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.51 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82904e+06 ave 3.82904e+06 max 3.82904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829040 Ave neighs/atom = 1914.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341453674751, Press = -0.885289130288658 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -44587.276 -44587.276 -44656.737 -44656.737 268.81968 268.81968 37907.518 37907.518 -2774.0503 -2774.0503 69000 -44591.159 -44591.159 -44660.858 -44660.858 269.7437 269.7437 37913.717 37913.717 -6144.1222 -6144.1222 Loop time of 29.6201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.917 ns/day, 8.228 hours/ns, 33.761 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.261 | 29.261 | 29.261 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.51 Other | | 0.01941 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82861e+06 ave 3.82861e+06 max 3.82861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828610 Ave neighs/atom = 1914.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307326481047, Press = -1.37323715543697 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -44591.159 -44591.159 -44660.858 -44660.858 269.7437 269.7437 37913.717 37913.717 -6144.1222 -6144.1222 70000 -44588.662 -44588.662 -44659.487 -44659.487 274.10138 274.10138 37901.124 37901.124 -673.06589 -673.06589 Loop time of 28.6669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.883 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.318 | 28.318 | 28.318 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1765 | 0.1765 | 0.1765 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.53 Other | | 0.01964 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82816e+06 ave 3.82816e+06 max 3.82816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828156 Ave neighs/atom = 1914.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.301053090469, Press = -1.55036049450758 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -44588.662 -44588.662 -44659.487 -44659.487 274.10138 274.10138 37901.124 37901.124 -673.06589 -673.06589 71000 -44589.452 -44589.452 -44659.255 -44659.255 270.14555 270.14555 37893.191 37893.191 2385.1482 2385.1482 Loop time of 28.5327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.028 ns/day, 7.926 hours/ns, 35.048 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.18 | 28.18 | 28.18 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.54 Other | | 0.03208 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20018 ave 20018 max 20018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82914e+06 ave 3.82914e+06 max 3.82914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829136 Ave neighs/atom = 1914.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.32701799194, Press = -0.939332000217694 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -44589.452 -44589.452 -44659.255 -44659.255 270.14555 270.14555 37893.191 37893.191 2385.1482 2385.1482 72000 -44587.398 -44587.398 -44659.035 -44659.035 277.24377 277.24377 37893.404 37893.404 2970.1023 2970.1023 Loop time of 27.5689 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.273 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.049 | 27.049 | 27.049 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32725 | 0.32725 | 0.32725 | 0.0 | 1.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.63 Other | | 0.01949 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82987e+06 ave 3.82987e+06 max 3.82987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829874 Ave neighs/atom = 1914.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355696641055, Press = -0.776786982730507 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -44587.398 -44587.398 -44659.035 -44659.035 277.24377 277.24377 37893.404 37893.404 2970.1023 2970.1023 73000 -44589.894 -44589.894 -44659.789 -44659.789 270.50001 270.50001 37891.16 37891.16 3224.679 3224.679 Loop time of 27.4969 on 1 procs for 1000 steps with 2000 atoms Performance: 3.142 ns/day, 7.638 hours/ns, 36.368 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.116 | 27.116 | 27.116 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18247 | 0.18247 | 0.18247 | 0.0 | 0.66 Other | | 0.05183 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82978e+06 ave 3.82978e+06 max 3.82978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829776 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385138988258, Press = -0.673114498769844 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -44589.894 -44589.894 -44659.789 -44659.789 270.50001 270.50001 37891.16 37891.16 3224.679 3224.679 74000 -44584.899 -44584.899 -44656.517 -44656.517 277.16746 277.16746 37895.594 37895.594 2177.3526 2177.3526 Loop time of 26.47 on 1 procs for 1000 steps with 2000 atoms Performance: 3.264 ns/day, 7.353 hours/ns, 37.779 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.051 | 26.051 | 26.051 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24727 | 0.24727 | 0.24727 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.50 Other | | 0.03947 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83027e+06 ave 3.83027e+06 max 3.83027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830272 Ave neighs/atom = 1915.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40762039339, Press = 0.0907822994272738 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -44584.899 -44584.899 -44656.517 -44656.517 277.16746 277.16746 37895.594 37895.594 2177.3526 2177.3526 75000 -44587.457 -44587.457 -44658.851 -44658.851 276.29979 276.29979 37909.071 37909.071 -3705.8023 -3705.8023 Loop time of 28.3255 on 1 procs for 1000 steps with 2000 atoms Performance: 3.050 ns/day, 7.868 hours/ns, 35.304 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.925 | 27.925 | 27.925 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2281 | 0.2281 | 0.2281 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.47 Other | | 0.03967 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82999e+06 ave 3.82999e+06 max 3.82999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829988 Ave neighs/atom = 1914.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416873690105, Press = -0.321754407123288 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -44587.457 -44587.457 -44658.851 -44658.851 276.29979 276.29979 37909.071 37909.071 -3705.8023 -3705.8023 76000 -44591.188 -44591.188 -44658.755 -44658.755 261.49244 261.49244 37901.702 37901.702 -778.90307 -778.90307 Loop time of 26.2718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.289 ns/day, 7.298 hours/ns, 38.064 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 | 25.913 | 25.913 | 25.913 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18647 | 0.18647 | 0.18647 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.58 Other | | 0.01941 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82867e+06 ave 3.82867e+06 max 3.82867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828674 Ave neighs/atom = 1914.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400762692253, Press = -0.749467649791686 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -44591.188 -44591.188 -44658.755 -44658.755 261.49244 261.49244 37901.702 37901.702 -778.90307 -778.90307 77000 -44588.153 -44588.153 -44659.077 -44659.077 274.48025 274.48025 37901.582 37901.582 -910.78607 -910.78607 Loop time of 26.2574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.290 ns/day, 7.294 hours/ns, 38.084 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 | 25.965 | 25.965 | 25.965 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.56 Other | | 0.01954 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82934e+06 ave 3.82934e+06 max 3.82934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829344 Ave neighs/atom = 1914.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381487972999, Press = -1.04901613971453 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -44588.153 -44588.153 -44659.077 -44659.077 274.48025 274.48025 37901.582 37901.582 -910.78607 -910.78607 78000 -44589.041 -44589.041 -44660.862 -44660.862 277.95447 277.95447 37898.117 37898.117 204.87126 204.87126 Loop time of 31.2109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.040 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.866 | 30.866 | 30.866 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.50 Other | | 0.01936 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82909e+06 ave 3.82909e+06 max 3.82909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829090 Ave neighs/atom = 1914.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.337446737992, Press = -1.06483092630619 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -44589.041 -44589.041 -44660.862 -44660.862 277.95447 277.95447 37898.117 37898.117 204.87126 204.87126 79000 -44589.967 -44589.967 -44658.083 -44658.083 263.61579 263.61579 37895.612 37895.612 1964.7572 1964.7572 Loop time of 39.6444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.012 hours/ns, 25.224 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.145 | 39.145 | 39.145 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28951 | 0.28951 | 0.28951 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.43 Other | | 0.03979 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82955e+06 ave 3.82955e+06 max 3.82955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829548 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.336256221231, Press = -0.888964101282593 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -44589.967 -44589.967 -44658.083 -44658.083 263.61579 263.61579 37895.612 37895.612 1964.7572 1964.7572 80000 -44587.051 -44587.051 -44660.558 -44660.558 284.47995 284.47995 37882.63 37882.63 6550.3145 6550.3145 Loop time of 39.2078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.891 hours/ns, 25.505 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.561 | 38.561 | 38.561 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33995 | 0.33995 | 0.33995 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26782 | 0.26782 | 0.26782 | 0.0 | 0.68 Other | | 0.03949 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82986e+06 ave 3.82986e+06 max 3.82986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829856 Ave neighs/atom = 1914.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366246102956, Press = -0.457883640202136 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -44587.051 -44587.051 -44660.558 -44660.558 284.47995 284.47995 37882.63 37882.63 6550.3145 6550.3145 81000 -44587.433 -44587.433 -44657.199 -44657.199 270.00112 270.00112 37893.087 37893.087 2999.4982 2999.4982 Loop time of 39.71 on 1 procs for 1000 steps with 2000 atoms Performance: 2.176 ns/day, 11.031 hours/ns, 25.183 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.129 | 39.129 | 39.129 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25075 | 0.25075 | 0.25075 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25039 | 0.25039 | 0.25039 | 0.0 | 0.63 Other | | 0.0795 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20044 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83162e+06 ave 3.83162e+06 max 3.83162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831618 Ave neighs/atom = 1915.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367326026357, Press = 0.0783834320066865 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -44587.433 -44587.433 -44657.199 -44657.199 270.00112 270.00112 37893.087 37893.087 2999.4982 2999.4982 82000 -44586.56 -44586.56 -44657.448 -44657.448 274.34396 274.34396 37907.856 37907.856 -2896.2173 -2896.2173 Loop time of 39.5408 on 1 procs for 1000 steps with 2000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.290 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.002 | 39.002 | 39.002 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2495 | 0.2495 | 0.2495 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24997 | 0.24997 | 0.24997 | 0.0 | 0.63 Other | | 0.03955 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83008e+06 ave 3.83008e+06 max 3.83008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830082 Ave neighs/atom = 1915.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403992664528, Press = -0.442619651073504 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -44586.56 -44586.56 -44657.448 -44657.448 274.34396 274.34396 37907.856 37907.856 -2896.2173 -2896.2173 83000 -44588.318 -44588.318 -44658.386 -44658.386 271.17201 271.17201 37908.868 37908.868 -3352.2154 -3352.2154 Loop time of 40.5875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.638 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 | 40.088 | 40.088 | 40.088 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26955 | 0.26955 | 0.26955 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20026 | 0.20026 | 0.20026 | 0.0 | 0.49 Other | | 0.0297 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82907e+06 ave 3.82907e+06 max 3.82907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829068 Ave neighs/atom = 1914.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410500619738, Press = -0.693548545110078 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -44588.318 -44588.318 -44658.386 -44658.386 271.17201 271.17201 37908.868 37908.868 -3352.2154 -3352.2154 84000 -44590.457 -44590.457 -44660.427 -44660.427 270.79156 270.79156 37908.209 37908.209 -3730.3452 -3730.3452 Loop time of 38.112 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.238 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.73 | 37.73 | 37.73 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23125 | 0.23125 | 0.23125 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.34 Other | | 0.0196 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82836e+06 ave 3.82836e+06 max 3.82836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828358 Ave neighs/atom = 1914.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414057668164, Press = -1.19692687641449 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -44590.457 -44590.457 -44660.427 -44660.427 270.79156 270.79156 37908.209 37908.209 -3730.3452 -3730.3452 85000 -44586.936 -44586.936 -44659.21 -44659.21 279.70806 279.70806 37899.123 37899.123 176.39755 176.39755 Loop time of 37.8746 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.403 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.414 | 37.414 | 37.414 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19024 | 0.19024 | 0.19024 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.56 Other | | 0.05984 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82895e+06 ave 3.82895e+06 max 3.82895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828946 Ave neighs/atom = 1914.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394153737127, Press = -0.874852543342852 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -44586.936 -44586.936 -44659.21 -44659.21 279.70806 279.70806 37899.123 37899.123 176.39755 176.39755 86000 -44590.043 -44590.043 -44660.465 -44660.465 272.54008 272.54008 37890.815 37890.815 3568.5428 3568.5428 Loop time of 38.9378 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.816 hours/ns, 25.682 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 | 38.497 | 38.497 | 38.497 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19075 | 0.19075 | 0.19075 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1704 | 0.1704 | 0.1704 | 0.0 | 0.44 Other | | 0.07967 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20020 ave 20020 max 20020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82967e+06 ave 3.82967e+06 max 3.82967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829670 Ave neighs/atom = 1914.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379892901567, Press = -0.508282983484985 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -44590.043 -44590.043 -44660.465 -44660.465 272.54008 272.54008 37890.815 37890.815 3568.5428 3568.5428 87000 -44588.1 -44588.1 -44659.849 -44659.849 277.67366 277.67366 37894.567 37894.567 2071.9617 2071.9617 Loop time of 36.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.134 hours/ns, 27.411 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.081 | 36.081 | 36.081 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21005 | 0.21005 | 0.21005 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.41 Other | | 0.03947 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8301e+06 ave 3.8301e+06 max 3.8301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830102 Ave neighs/atom = 1915.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373490735184, Press = -0.0830980527423884 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -44588.1 -44588.1 -44659.849 -44659.849 277.67366 277.67366 37894.567 37894.567 2071.9617 2071.9617 88000 -44589.395 -44589.395 -44659.384 -44659.384 270.86207 270.86207 37908.665 37908.665 -3653.417 -3653.417 Loop time of 33.1728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.215 hours/ns, 30.145 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.742 | 32.742 | 32.742 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21007 | 0.21007 | 0.21007 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18115 | 0.18115 | 0.18115 | 0.0 | 0.55 Other | | 0.03977 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82978e+06 ave 3.82978e+06 max 3.82978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829780 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373251430237, Press = -0.198961992323035 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -44589.395 -44589.395 -44659.384 -44659.384 270.86207 270.86207 37908.665 37908.665 -3653.417 -3653.417 89000 -44588.453 -44588.453 -44658.393 -44658.393 270.67517 270.67517 37908.41 37908.41 -3121.596 -3121.596 Loop time of 33.2071 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.224 hours/ns, 30.114 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.698 | 32.698 | 32.698 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25877 | 0.25877 | 0.25877 | 0.0 | 0.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21104 | 0.21104 | 0.21104 | 0.0 | 0.64 Other | | 0.0395 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82849e+06 ave 3.82849e+06 max 3.82849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828492 Ave neighs/atom = 1914.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373867538252, Press = -0.668029517245578 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -44588.453 -44588.453 -44658.393 -44658.393 270.67517 270.67517 37908.41 37908.41 -3121.596 -3121.596 90000 -44586.656 -44586.656 -44657.26 -44657.26 273.24361 273.24361 37907.381 37907.381 -2736.7152 -2736.7152 Loop time of 29.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.135 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.906 | 28.906 | 28.906 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22874 | 0.22874 | 0.22874 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.45 Other | | 0.02958 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20009 ave 20009 max 20009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82835e+06 ave 3.82835e+06 max 3.82835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828350 Ave neighs/atom = 1914.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393790019338, Press = -0.799682807362787 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -44586.656 -44586.656 -44657.26 -44657.26 273.24361 273.24361 37907.381 37907.381 -2736.7152 -2736.7152 91000 -44588.635 -44588.635 -44658.651 -44658.651 270.9706 270.9706 37895.738 37895.738 1556.5807 1556.5807 Loop time of 31.6235 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.784 hours/ns, 31.622 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.212 | 31.212 | 31.212 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21405 | 0.21405 | 0.21405 | 0.0 | 0.68 Other | | 0.04944 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82875e+06 ave 3.82875e+06 max 3.82875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828748 Ave neighs/atom = 1914.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402106193341, Press = -0.919055231335237 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -44588.635 -44588.635 -44658.651 -44658.651 270.9706 270.9706 37895.738 37895.738 1556.5807 1556.5807 92000 -44590.586 -44590.586 -44658.804 -44658.804 264.00998 264.00998 37885.957 37885.957 5491.0984 5491.0984 Loop time of 28.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.022 ns/day, 7.941 hours/ns, 34.980 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.289 | 28.289 | 28.289 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 0.46 Other | | 0.01962 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82981e+06 ave 3.82981e+06 max 3.82981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829810 Ave neighs/atom = 1914.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406126976263, Press = -0.705116899643115 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -44590.586 -44590.586 -44658.804 -44658.804 264.00998 264.00998 37885.957 37885.957 5491.0984 5491.0984 93000 -44586.422 -44586.422 -44656.7 -44656.7 271.98252 271.98252 37885.963 37885.963 6385.5042 6385.5042 Loop time of 32.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.895 hours/ns, 31.228 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.573 | 31.573 | 31.573 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17853 | 0.17853 | 0.17853 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25177 | 0.25177 | 0.25177 | 0.0 | 0.79 Other | | 0.01957 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20047 ave 20047 max 20047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8309e+06 ave 3.8309e+06 max 3.8309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830902 Ave neighs/atom = 1915.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397609894805, Press = -0.227482321157573 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -44586.422 -44586.422 -44656.7 -44656.7 271.98252 271.98252 37885.963 37885.963 6385.5042 6385.5042 94000 -44588.509 -44588.509 -44659.221 -44659.221 273.66361 273.66361 37894.059 37894.059 2235.2696 2235.2696 Loop time of 32.5358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.038 hours/ns, 30.735 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 | 32.126 | 32.126 | 32.126 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19115 | 0.19115 | 0.19115 | 0.0 | 0.59 Other | | 0.01955 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8308e+06 ave 3.8308e+06 max 3.8308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830802 Ave neighs/atom = 1915.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393290002046, Press = -0.199188948812241 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -44588.509 -44588.509 -44659.221 -44659.221 273.66361 273.66361 37894.059 37894.059 2235.2696 2235.2696 95000 -44587.811 -44587.811 -44660.403 -44660.403 280.93929 280.93929 37902.808 37902.808 -1611.0093 -1611.0093 Loop time of 31.4779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.744 hours/ns, 31.768 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.077 | 31.077 | 31.077 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19122 | 0.19122 | 0.19122 | 0.0 | 0.61 Other | | 0.03975 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83012e+06 ave 3.83012e+06 max 3.83012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830116 Ave neighs/atom = 1915.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408784117995, Press = -0.366970559457144 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -44587.811 -44587.811 -44660.403 -44660.403 280.93929 280.93929 37902.808 37902.808 -1611.0093 -1611.0093 96000 -44584.475 -44584.475 -44658.129 -44658.129 285.0488 285.0488 37905.915 37905.915 -2231.0474 -2231.0474 Loop time of 26.1077 on 1 procs for 1000 steps with 2000 atoms Performance: 3.309 ns/day, 7.252 hours/ns, 38.303 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.818 | 25.818 | 25.818 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16859 | 0.16859 | 0.16859 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.39 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82909e+06 ave 3.82909e+06 max 3.82909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829092 Ave neighs/atom = 1914.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421059079162, Press = -0.627722108188809 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -44584.475 -44584.475 -44658.129 -44658.129 285.0488 285.0488 37905.915 37905.915 -2231.0474 -2231.0474 97000 -44590.09 -44590.09 -44658.249 -44658.249 263.78079 263.78079 37901.744 37901.744 -694.15853 -694.15853 Loop time of 29.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.913 ns/day, 8.238 hours/ns, 33.719 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.287 | 29.287 | 29.287 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18949 | 0.18949 | 0.18949 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.54 Other | | 0.01951 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82867e+06 ave 3.82867e+06 max 3.82867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828666 Ave neighs/atom = 1914.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437230315328, Press = -0.804039545267114 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -44590.09 -44590.09 -44658.249 -44658.249 263.78079 263.78079 37901.744 37901.744 -694.15853 -694.15853 98000 -44587.278 -44587.278 -44658.199 -44658.199 274.46816 274.46816 37899.517 37899.517 260.01257 260.01257 Loop time of 22.5205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.836 ns/day, 6.256 hours/ns, 44.404 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.203 | 22.203 | 22.203 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.58 Other | | 0.01952 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82913e+06 ave 3.82913e+06 max 3.82913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829134 Ave neighs/atom = 1914.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443440353629, Press = -1.07765137291541 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -44587.278 -44587.278 -44658.199 -44658.199 274.46816 274.46816 37899.517 37899.517 260.01257 260.01257 99000 -44590.284 -44590.284 -44660.377 -44660.377 271.26921 271.26921 37881.053 37881.053 7353.5992 7353.5992 Loop time of 24.6405 on 1 procs for 1000 steps with 2000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.584 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.382 | 24.382 | 24.382 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091602 | 0.091602 | 0.091602 | 0.0 | 0.37 Other | | 0.01958 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8294e+06 ave 3.8294e+06 max 3.8294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829400 Ave neighs/atom = 1914.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416052891536, Press = -0.65862435354558 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -44590.284 -44590.284 -44660.377 -44660.377 271.26921 271.26921 37881.053 37881.053 7353.5992 7353.5992 100000 -44589.031 -44589.031 -44658.166 -44658.166 267.55955 267.55955 37887.644 37887.644 5028.0062 5028.0062 Loop time of 23.49 on 1 procs for 1000 steps with 2000 atoms Performance: 3.678 ns/day, 6.525 hours/ns, 42.571 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.171 | 23.171 | 23.171 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.65 Other | | 0.01938 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20040 ave 20040 max 20040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83137e+06 ave 3.83137e+06 max 3.83137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831370 Ave neighs/atom = 1915.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41782192028, Press = -0.379203267274009 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -44589.031 -44589.031 -44658.166 -44658.166 267.55955 267.55955 37887.644 37887.644 5028.0062 5028.0062 101000 -44588.006 -44588.006 -44656.99 -44656.99 266.97726 266.97726 37898.449 37898.449 1154.9704 1154.9704 Loop time of 26.8472 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.248 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.468 | 26.468 | 26.468 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22873 | 0.22873 | 0.22873 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.091257 | 0.091257 | 0.091257 | 0.0 | 0.34 Other | | 0.05941 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83073e+06 ave 3.83073e+06 max 3.83073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830732 Ave neighs/atom = 1915.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426857930884, Press = -0.306035685915076 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -44588.006 -44588.006 -44656.99 -44656.99 266.97726 266.97726 37898.449 37898.449 1154.9704 1154.9704 102000 -44590.435 -44590.435 -44660.157 -44660.157 269.83196 269.83196 37902.76 37902.76 -1531.4718 -1531.4718 Loop time of 25.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.391 ns/day, 7.078 hours/ns, 39.245 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.152 | 25.152 | 25.152 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17776 | 0.17776 | 0.17776 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.52 Other | | 0.01946 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82959e+06 ave 3.82959e+06 max 3.82959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829594 Ave neighs/atom = 1914.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43480492804, Press = -0.42123767646244 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -44590.435 -44590.435 -44660.157 -44660.157 269.83196 269.83196 37902.76 37902.76 -1531.4718 -1531.4718 103000 -44586.838 -44586.838 -44657.464 -44657.464 273.32994 273.32994 37908.346 37908.346 -2880.0023 -2880.0023 Loop time of 25.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.458 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.014 | 25.014 | 25.014 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 0.56 Other | | 0.05955 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82891e+06 ave 3.82891e+06 max 3.82891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828906 Ave neighs/atom = 1914.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440847944976, Press = -0.609157558807277 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -44586.838 -44586.838 -44657.464 -44657.464 273.32994 273.32994 37908.346 37908.346 -2880.0023 -2880.0023 104000 -44584.509 -44584.509 -44656.103 -44656.103 277.07368 277.07368 37912.123 37912.123 -4252.179 -4252.179 Loop time of 25.2987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.027 hours/ns, 39.528 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.961 | 24.961 | 24.961 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17185 | 0.17185 | 0.17185 | 0.0 | 0.68 Other | | 0.01947 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19999 ave 19999 max 19999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82884e+06 ave 3.82884e+06 max 3.82884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828838 Ave neighs/atom = 1914.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438291211347, Press = -0.738617184208218 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -44584.509 -44584.509 -44656.103 -44656.103 277.07368 277.07368 37912.123 37912.123 -4252.179 -4252.179 105000 -44588.96 -44588.96 -44658.897 -44658.897 270.66419 270.66419 37904.966 37904.966 -2093.557 -2093.557 Loop time of 24.094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.504 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.776 | 23.776 | 23.776 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.54 Other | | 0.05953 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82822e+06 ave 3.82822e+06 max 3.82822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828218 Ave neighs/atom = 1914.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456150635558, Press = -0.911361039078026 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -44588.96 -44588.96 -44658.897 -44658.897 270.66419 270.66419 37904.966 37904.966 -2093.557 -2093.557 106000 -44582.939 -44582.939 -44655.963 -44655.963 282.6077 282.6077 37891.303 37891.303 4018.202 4018.202 Loop time of 26.3097 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.009 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.97 | 25.97 | 25.97 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19186 | 0.19186 | 0.19186 | 0.0 | 0.73 Other | | 0.0196 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82905e+06 ave 3.82905e+06 max 3.82905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829050 Ave neighs/atom = 1914.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467512733647, Press = -0.763041733777364 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -44582.939 -44582.939 -44655.963 -44655.963 282.6077 282.6077 37891.303 37891.303 4018.202 4018.202 107000 -44589.109 -44589.109 -44658.804 -44658.804 269.72774 269.72774 37885.227 37885.227 5878.7572 5878.7572 Loop time of 21.9717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.103 hours/ns, 45.513 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.653 | 21.653 | 21.653 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17156 | 0.17156 | 0.17156 | 0.0 | 0.78 Other | | 0.01925 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83006e+06 ave 3.83006e+06 max 3.83006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830056 Ave neighs/atom = 1915.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480822461542, Press = -0.37979782073587 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -44589.109 -44589.109 -44658.804 -44658.804 269.72774 269.72774 37885.227 37885.227 5878.7572 5878.7572 108000 -44586.506 -44586.506 -44658.294 -44658.294 277.82953 277.82953 37891.9 37891.9 3170.8377 3170.8377 Loop time of 23.9462 on 1 procs for 1000 steps with 2000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.760 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.697 | 23.697 | 23.697 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 0.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.091491 | 0.091491 | 0.091491 | 0.0 | 0.38 Other | | 0.03995 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20056 ave 20056 max 20056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83085e+06 ave 3.83085e+06 max 3.83085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830848 Ave neighs/atom = 1915.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496909001179, Press = -0.0637140966601055 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -44586.506 -44586.506 -44658.294 -44658.294 277.82953 277.82953 37891.9 37891.9 3170.8377 3170.8377 109000 -44589.939 -44589.939 -44661.204 -44661.204 275.80076 275.80076 37907.516 37907.516 -3289.4646 -3289.4646 Loop time of 25.3919 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.383 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.052 | 25.052 | 25.052 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.52 Other | | 0.03964 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83019e+06 ave 3.83019e+06 max 3.83019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830186 Ave neighs/atom = 1915.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497808848054, Press = -0.331167422329812 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -44589.939 -44589.939 -44661.204 -44661.204 275.80076 275.80076 37907.516 37907.516 -3289.4646 -3289.4646 110000 -44591.744 -44591.744 -44659.261 -44659.261 261.29683 261.29683 37900.157 37900.157 -168.6579 -168.6579 Loop time of 25.41 on 1 procs for 1000 steps with 2000 atoms Performance: 3.400 ns/day, 7.058 hours/ns, 39.355 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.089 | 25.089 | 25.089 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.60 Other | | 0.0198 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82872e+06 ave 3.82872e+06 max 3.82872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828716 Ave neighs/atom = 1914.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48884770327, Press = -0.53169077570109 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -44591.744 -44591.744 -44659.261 -44659.261 261.29683 261.29683 37900.157 37900.157 -168.6579 -168.6579 111000 -44587.129 -44587.129 -44657.958 -44657.958 274.11734 274.11734 37897.794 37897.794 995.60177 995.60177 Loop time of 26.4358 on 1 procs for 1000 steps with 2000 atoms Performance: 3.268 ns/day, 7.343 hours/ns, 37.827 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.115 | 26.115 | 26.115 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.57 Other | | 0.02013 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82938e+06 ave 3.82938e+06 max 3.82938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829376 Ave neighs/atom = 1914.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469011719837, Press = -0.516862700422282 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -44587.129 -44587.129 -44657.958 -44657.958 274.11734 274.11734 37897.794 37897.794 995.60177 995.60177 112000 -44590.181 -44590.181 -44659.791 -44659.791 269.39959 269.39959 37908.047 37908.047 -3486.9591 -3486.9591 Loop time of 34.9355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.624 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 | 34.597 | 34.597 | 34.597 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 0.54 Other | | 0.01945 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82974e+06 ave 3.82974e+06 max 3.82974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829742 Ave neighs/atom = 1914.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449449517999, Press = -0.559544580837203 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -44590.181 -44590.181 -44659.791 -44659.791 269.39959 269.39959 37908.047 37908.047 -3486.9591 -3486.9591 113000 -44587.325 -44587.325 -44658.137 -44658.137 274.04815 274.04815 37918.281 37918.281 -6989.9861 -6989.9861 Loop time of 32.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.687 ns/day, 8.933 hours/ns, 31.094 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.662 | 31.662 | 31.662 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27124 | 0.27124 | 0.27124 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.52 Other | | 0.05946 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82829e+06 ave 3.82829e+06 max 3.82829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828288 Ave neighs/atom = 1914.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425612782081, Press = -0.85159190305005 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -44587.325 -44587.325 -44658.137 -44658.137 274.04815 274.04815 37918.281 37918.281 -6989.9861 -6989.9861 114000 -44589.438 -44589.438 -44658.793 -44658.793 268.41129 268.41129 37912.838 37912.838 -5341.9104 -5341.9104 Loop time of 32.325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.936 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.01 | 32.01 | 32.01 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.39 Other | | 0.03755 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8277e+06 ave 3.8277e+06 max 3.8277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827700 Ave neighs/atom = 1913.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412362120834, Press = -0.911125943683369 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -44589.438 -44589.438 -44658.793 -44658.793 268.41129 268.41129 37912.838 37912.838 -5341.9104 -5341.9104 115000 -44588.942 -44588.942 -44660.838 -44660.838 278.24542 278.24542 37902.077 37902.077 -1499.2123 -1499.2123 Loop time of 29.0871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.379 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.705 | 28.705 | 28.705 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19499 | 0.19499 | 0.19499 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.44 Other | | 0.05949 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20020 ave 20020 max 20020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82786e+06 ave 3.82786e+06 max 3.82786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827862 Ave neighs/atom = 1913.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414489883075, Press = -0.828743953441947 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -44588.942 -44588.942 -44660.838 -44660.838 278.24542 278.24542 37902.077 37902.077 -1499.2123 -1499.2123 116000 -44586.737 -44586.737 -44657.127 -44657.127 272.41534 272.41534 37898.729 37898.729 737.25567 737.25567 Loop time of 28.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.848 hours/ns, 35.394 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.895 | 27.895 | 27.895 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2109 | 0.2109 | 0.2109 | 0.0 | 0.75 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.45 Other | | 0.01961 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82914e+06 ave 3.82914e+06 max 3.82914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829142 Ave neighs/atom = 1914.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408098674803, Press = -0.564345543572308 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -44586.737 -44586.737 -44657.127 -44657.127 272.41534 272.41534 37898.729 37898.729 737.25567 737.25567 117000 -44589.673 -44589.673 -44659.495 -44659.495 270.22004 270.22004 37892.482 37892.482 2736.8438 2736.8438 Loop time of 26.1569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.266 hours/ns, 38.231 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.788 | 25.788 | 25.788 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.42 Other | | 0.05958 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19997 ave 19997 max 19997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82944e+06 ave 3.82944e+06 max 3.82944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829440 Ave neighs/atom = 1914.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383778093086, Press = -0.531031586518959 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -44589.673 -44589.673 -44659.495 -44659.495 270.22004 270.22004 37892.482 37892.482 2736.8438 2736.8438 118000 -44588.117 -44588.117 -44658.327 -44658.327 271.72187 271.72187 37880.324 37880.324 8189.8134 8189.8134 Loop time of 27.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 3.125 ns/day, 7.681 hours/ns, 36.164 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.414 | 27.414 | 27.414 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087977 | 0.087977 | 0.087977 | 0.0 | 0.32 Other | | 0.01948 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83016e+06 ave 3.83016e+06 max 3.83016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830158 Ave neighs/atom = 1915.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383016423732, Press = -0.162464266711959 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -44588.117 -44588.117 -44658.327 -44658.327 271.72187 271.72187 37880.324 37880.324 8189.8134 8189.8134 119000 -44584.212 -44584.212 -44657.51 -44657.51 283.67233 283.67233 37891.93 37891.93 3406.8438 3406.8438 Loop time of 25.9977 on 1 procs for 1000 steps with 2000 atoms Performance: 3.323 ns/day, 7.222 hours/ns, 38.465 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.701 | 25.701 | 25.701 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.49 Other | | 0.01942 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83099e+06 ave 3.83099e+06 max 3.83099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830992 Ave neighs/atom = 1915.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383759339304, Press = 0.0166039450713154 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -44584.212 -44584.212 -44657.51 -44657.51 283.67233 283.67233 37891.93 37891.93 3406.8438 3406.8438 120000 -44588.902 -44588.902 -44658.949 -44658.949 271.08783 271.08783 37901.593 37901.593 -566.16398 -566.16398 Loop time of 29.2469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.954 ns/day, 8.124 hours/ns, 34.192 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.939 | 28.939 | 28.939 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.44 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83025e+06 ave 3.83025e+06 max 3.83025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830246 Ave neighs/atom = 1915.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413594765128, Press = -0.304322642742493 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -44588.902 -44588.902 -44658.949 -44658.949 271.08783 271.08783 37901.593 37901.593 -566.16398 -566.16398 121000 -44587.549 -44587.549 -44655.763 -44655.763 263.99782 263.99782 37904.871 37904.871 -1381.6447 -1381.6447 Loop time of 26.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.300 ns/day, 7.273 hours/ns, 38.192 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.885 | 25.885 | 25.885 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19011 | 0.19011 | 0.19011 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088047 | 0.088047 | 0.088047 | 0.0 | 0.34 Other | | 0.02006 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20001 ave 20001 max 20001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8293e+06 ave 3.8293e+06 max 3.8293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829302 Ave neighs/atom = 1914.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402978737334, Press = -0.439313199048942 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -44587.549 -44587.549 -44655.763 -44655.763 263.99782 263.99782 37904.871 37904.871 -1381.6447 -1381.6447 122000 -44591.424 -44591.424 -44659.506 -44659.506 263.48481 263.48481 37900.929 37900.929 -515.90731 -515.90731 Loop time of 28.826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.997 ns/day, 8.007 hours/ns, 34.691 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.426 | 28.426 | 28.426 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27136 | 0.27136 | 0.27136 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.38 Other | | 0.01975 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82886e+06 ave 3.82886e+06 max 3.82886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828858 Ave neighs/atom = 1914.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385686282705, Press = -0.469764874554944 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -44591.424 -44591.424 -44659.506 -44659.506 263.48481 263.48481 37900.929 37900.929 -515.90731 -515.90731 123000 -44587.218 -44587.218 -44658.791 -44658.791 276.99726 276.99726 37900.712 37900.712 -15.885586 -15.885586 Loop time of 27.344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.160 ns/day, 7.596 hours/ns, 36.571 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.994 | 26.994 | 26.994 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18149 | 0.18149 | 0.18149 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.54 Other | | 0.01953 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82907e+06 ave 3.82907e+06 max 3.82907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829070 Ave neighs/atom = 1914.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374861910601, Press = -0.505150858146816 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -44587.218 -44587.218 -44658.791 -44658.791 276.99726 276.99726 37900.712 37900.712 -15.885586 -15.885586 124000 -44590.464 -44590.464 -44659.597 -44659.597 267.55186 267.55186 37900.343 37900.343 -204.92879 -204.92879 Loop time of 26.3267 on 1 procs for 1000 steps with 2000 atoms Performance: 3.282 ns/day, 7.313 hours/ns, 37.984 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.048 | 26.048 | 26.048 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088334 | 0.088334 | 0.088334 | 0.0 | 0.34 Other | | 0.03964 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82935e+06 ave 3.82935e+06 max 3.82935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829350 Ave neighs/atom = 1914.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366746649019, Press = -0.568003197602719 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -44590.464 -44590.464 -44659.597 -44659.597 267.55186 267.55186 37900.343 37900.343 -204.92879 -204.92879 125000 -44587.761 -44587.761 -44660.288 -44660.288 280.68591 280.68591 37897.306 37897.306 649.51029 649.51029 Loop time of 23.5062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.676 ns/day, 6.530 hours/ns, 42.542 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.239 | 23.239 | 23.239 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.46 Other | | 0.0294 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82953e+06 ave 3.82953e+06 max 3.82953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829530 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362289811601, Press = -0.701015031084405 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -44587.761 -44587.761 -44660.288 -44660.288 280.68591 280.68591 37897.306 37897.306 649.51029 649.51029 126000 -44589.687 -44589.687 -44660.462 -44660.462 273.90756 273.90756 37894.863 37894.863 1806.8586 1806.8586 Loop time of 26.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.182 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.877 | 25.877 | 25.877 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.46 Other | | 0.0401 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82955e+06 ave 3.82955e+06 max 3.82955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829548 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361338187131, Press = -0.595827360918673 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -44589.687 -44589.687 -44660.462 -44660.462 273.90756 273.90756 37894.863 37894.863 1806.8586 1806.8586 127000 -44587.115 -44587.115 -44658.379 -44658.379 275.79708 275.79708 37893.198 37893.198 2892.5143 2892.5143 Loop time of 31.2953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.954 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.905 | 30.905 | 30.905 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20012 | 0.20012 | 0.20012 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.48 Other | | 0.04019 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82994e+06 ave 3.82994e+06 max 3.82994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829938 Ave neighs/atom = 1914.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.35429318349, Press = -0.4043552782043 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -44587.115 -44587.115 -44658.379 -44658.379 275.79708 275.79708 37893.198 37893.198 2892.5143 2892.5143 128000 -44587.939 -44587.939 -44660.123 -44660.123 279.35974 279.35974 37893.491 37893.491 2322.3714 2322.3714 Loop time of 32.0422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.901 hours/ns, 31.209 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.616 | 31.616 | 31.616 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21578 | 0.21578 | 0.21578 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18983 | 0.18983 | 0.18983 | 0.0 | 0.59 Other | | 0.02034 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82969e+06 ave 3.82969e+06 max 3.82969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829692 Ave neighs/atom = 1914.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355577324199, Press = -0.109172082823707 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -44587.939 -44587.939 -44660.123 -44660.123 279.35974 279.35974 37893.491 37893.491 2322.3714 2322.3714 129000 -44587.892 -44587.892 -44657.718 -44657.718 270.23435 270.23435 37910.99 37910.99 -4292.8117 -4292.8117 Loop time of 32.9591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.341 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 | 32.494 | 32.494 | 32.494 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25379 | 0.25379 | 0.25379 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19093 | 0.19093 | 0.19093 | 0.0 | 0.58 Other | | 0.02016 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82989e+06 ave 3.82989e+06 max 3.82989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829894 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350427665119, Press = -0.298018140118932 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -44587.892 -44587.892 -44657.718 -44657.718 270.23435 270.23435 37910.99 37910.99 -4292.8117 -4292.8117 130000 -44588.751 -44588.751 -44660.218 -44660.218 276.58249 276.58249 37911.944 37911.944 -5087.578 -5087.578 Loop time of 31.5122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.734 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 | 31.167 | 31.167 | 31.167 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23415 | 0.23415 | 0.23415 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.090472 | 0.090472 | 0.090472 | 0.0 | 0.29 Other | | 0.02024 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82848e+06 ave 3.82848e+06 max 3.82848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828476 Ave neighs/atom = 1914.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350400983211, Press = -0.60615893344598 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -44588.751 -44588.751 -44660.218 -44660.218 276.58249 276.58249 37911.944 37911.944 -5087.578 -5087.578 131000 -44586.4 -44586.4 -44658.462 -44658.462 278.88648 278.88648 37917.36 37917.36 -7031.6272 -7031.6272 Loop time of 28.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.917 hours/ns, 35.087 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.218 | 28.218 | 28.218 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.46 Other | | 0.02028 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82848e+06 ave 3.82848e+06 max 3.82848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828482 Ave neighs/atom = 1914.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34665768095, Press = -0.773771674400455 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -44586.4 -44586.4 -44658.462 -44658.462 278.88648 278.88648 37917.36 37917.36 -7031.6272 -7031.6272 132000 -44589.343 -44589.343 -44659.751 -44659.751 272.48609 272.48609 37903.752 37903.752 -1479.5158 -1479.5158 Loop time of 33.0368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.177 hours/ns, 30.269 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.536 | 32.536 | 32.536 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28707 | 0.28707 | 0.28707 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17292 | 0.17292 | 0.17292 | 0.0 | 0.52 Other | | 0.04063 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8278e+06 ave 3.8278e+06 max 3.8278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827804 Ave neighs/atom = 1913.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356437068049, Press = -0.896914558604386 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -44589.343 -44589.343 -44659.751 -44659.751 272.48609 272.48609 37903.752 37903.752 -1479.5158 -1479.5158 133000 -44586.282 -44586.282 -44658.28 -44658.28 278.638 278.638 37898.136 37898.136 1150.0968 1150.0968 Loop time of 36.5498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.360 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 | 36.223 | 36.223 | 36.223 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17717 | 0.17717 | 0.17717 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.35 Other | | 0.02145 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82899e+06 ave 3.82899e+06 max 3.82899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828990 Ave neighs/atom = 1914.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370662374367, Press = -0.51176459460009 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -44586.282 -44586.282 -44658.28 -44658.28 278.638 278.638 37898.136 37898.136 1150.0968 1150.0968 134000 -44591.241 -44591.241 -44660.528 -44660.528 268.14912 268.14912 37894.787 37894.787 1675.2873 1675.2873 Loop time of 37.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 2.334 ns/day, 10.282 hours/ns, 27.016 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 | 36.534 | 36.534 | 36.534 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2368 | 0.2368 | 0.2368 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.55 Other | | 0.04117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20009 ave 20009 max 20009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82955e+06 ave 3.82955e+06 max 3.82955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829552 Ave neighs/atom = 1914.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.3607668054, Press = -0.397798920433739 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -44591.241 -44591.241 -44660.528 -44660.528 268.14912 268.14912 37894.787 37894.787 1675.2873 1675.2873 135000 -44589.654 -44589.654 -44659.148 -44659.148 268.94626 268.94626 37898.345 37898.345 438.98061 438.98061 Loop time of 36.9017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.341 ns/day, 10.250 hours/ns, 27.099 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.416 | 36.416 | 36.416 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2612 | 0.2612 | 0.2612 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20323 | 0.20323 | 0.20323 | 0.0 | 0.55 Other | | 0.02104 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20044 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82997e+06 ave 3.82997e+06 max 3.82997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829968 Ave neighs/atom = 1914.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354951147742, Press = -0.329329087756549 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -44589.654 -44589.654 -44659.148 -44659.148 268.94626 268.94626 37898.345 37898.345 438.98061 438.98061 136000 -44584.831 -44584.831 -44656.816 -44656.816 278.5884 278.5884 37902.105 37902.105 -535.82898 -535.82898 Loop time of 35.3478 on 1 procs for 1000 steps with 2000 atoms Performance: 2.444 ns/day, 9.819 hours/ns, 28.290 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 | 34.857 | 34.857 | 34.857 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25689 | 0.25689 | 0.25689 | 0.0 | 0.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17281 | 0.17281 | 0.17281 | 0.0 | 0.49 Other | | 0.06114 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82987e+06 ave 3.82987e+06 max 3.82987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829870 Ave neighs/atom = 1914.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358476173016, Press = -0.478661847426705 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -44584.831 -44584.831 -44656.816 -44656.816 278.5884 278.5884 37902.105 37902.105 -535.82898 -535.82898 137000 -44588.64 -44588.64 -44659.326 -44659.326 273.56301 273.56301 37901.996 37901.996 -1087.0313 -1087.0313 Loop time of 38.114 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.237 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.594 | 37.594 | 37.594 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2948 | 0.2948 | 0.2948 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.43 Other | | 0.06138 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82927e+06 ave 3.82927e+06 max 3.82927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829266 Ave neighs/atom = 1914.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374154324619, Press = -0.517156699489909 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -44588.64 -44588.64 -44659.326 -44659.326 273.56301 273.56301 37901.996 37901.996 -1087.0313 -1087.0313 138000 -44587.084 -44587.084 -44658.208 -44658.208 275.25852 275.25852 37898.886 37898.886 525.31961 525.31961 Loop time of 42.2406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.045 ns/day, 11.733 hours/ns, 23.674 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.829 | 41.829 | 41.829 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27678 | 0.27678 | 0.27678 | 0.0 | 0.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.093771 | 0.093771 | 0.093771 | 0.0 | 0.22 Other | | 0.04151 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82917e+06 ave 3.82917e+06 max 3.82917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829170 Ave neighs/atom = 1914.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382644424197, Press = -0.552127535741396 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -44587.084 -44587.084 -44658.208 -44658.208 275.25852 275.25852 37898.886 37898.886 525.31961 525.31961 139000 -44587.383 -44587.383 -44657.179 -44657.179 270.12013 270.12013 37896.955 37896.955 1444.49 1444.49 Loop time of 48.8336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.565 hours/ns, 20.478 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.293 | 48.293 | 48.293 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22717 | 0.22717 | 0.22717 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27267 | 0.27267 | 0.27267 | 0.0 | 0.56 Other | | 0.04109 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82939e+06 ave 3.82939e+06 max 3.82939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829392 Ave neighs/atom = 1914.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370016116885, Press = -0.477918588953857 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -44587.383 -44587.383 -44657.179 -44657.179 270.12013 270.12013 37896.955 37896.955 1444.49 1444.49 140000 -44591.353 -44591.353 -44660.984 -44660.984 269.48067 269.48067 37895.658 37895.658 1197.9575 1197.9575 Loop time of 45.3824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.639 | 44.639 | 44.639 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29842 | 0.29842 | 0.29842 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3638 | 0.3638 | 0.3638 | 0.0 | 0.80 Other | | 0.08147 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82958e+06 ave 3.82958e+06 max 3.82958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829582 Ave neighs/atom = 1914.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352285786523, Press = -0.600861773352382 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -44591.353 -44591.353 -44660.984 -44660.984 269.48067 269.48067 37895.658 37895.658 1197.9575 1197.9575 141000 -44588.426 -44588.426 -44659.566 -44659.566 275.31741 275.31741 37889.176 37889.176 4103.7773 4103.7773 Loop time of 45.0729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.917 ns/day, 12.520 hours/ns, 22.186 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.561 | 44.561 | 44.561 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27783 | 0.27783 | 0.27783 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17252 | 0.17252 | 0.17252 | 0.0 | 0.38 Other | | 0.06099 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8298e+06 ave 3.8298e+06 max 3.8298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829798 Ave neighs/atom = 1914.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.343723241816, Press = -0.489704346032952 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -44588.426 -44588.426 -44659.566 -44659.566 275.31741 275.31741 37889.176 37889.176 4103.7773 4103.7773 142000 -44586.025 -44586.025 -44657.345 -44657.345 276.01653 276.01653 37898.646 37898.646 1179.5793 1179.5793 Loop time of 42.8391 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.900 hours/ns, 23.343 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.235 | 42.235 | 42.235 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26629 | 0.26629 | 0.26629 | 0.0 | 0.62 Other | | 0.08109 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83047e+06 ave 3.83047e+06 max 3.83047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830468 Ave neighs/atom = 1915.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.332038257831, Press = -0.348610307301207 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -44586.025 -44586.025 -44657.345 -44657.345 276.01653 276.01653 37898.646 37898.646 1179.5793 1179.5793 143000 -44588.669 -44588.669 -44658.685 -44658.685 270.96942 270.96942 37909.219 37909.219 -3452.9278 -3452.9278 Loop time of 41.6838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.579 hours/ns, 23.990 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.141 | 41.141 | 41.141 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.297 | 0.297 | 0.297 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 0.49 Other | | 0.04097 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82923e+06 ave 3.82923e+06 max 3.82923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829228 Ave neighs/atom = 1914.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.337245214858, Press = -0.35371853187599 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -44588.669 -44588.669 -44658.685 -44658.685 270.96942 270.96942 37909.219 37909.219 -3452.9278 -3452.9278 144000 -44584.594 -44584.594 -44655.63 -44655.63 274.91714 274.91714 37916.616 37916.616 -6325.1573 -6325.1573 Loop time of 41.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.559 hours/ns, 24.030 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 | 41.013 | 41.013 | 41.013 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25704 | 0.25704 | 0.25704 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28311 | 0.28311 | 0.28311 | 0.0 | 0.68 Other | | 0.06075 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82855e+06 ave 3.82855e+06 max 3.82855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828554 Ave neighs/atom = 1914.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.35242556064, Press = -0.72935837037038 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -44584.594 -44584.594 -44655.63 -44655.63 274.91714 274.91714 37916.616 37916.616 -6325.1573 -6325.1573 145000 -44588.355 -44588.355 -44659.509 -44659.509 275.37579 275.37579 37903.896 37903.896 -1719.2093 -1719.2093 Loop time of 40.0494 on 1 procs for 1000 steps with 2000 atoms Performance: 2.157 ns/day, 11.125 hours/ns, 24.969 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 | 39.51 | 39.51 | 39.51 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.236 | 0.236 | 0.236 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 0.66 Other | | 0.04073 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82776e+06 ave 3.82776e+06 max 3.82776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827764 Ave neighs/atom = 1913.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357118599516, Press = -0.77159876054041 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -44588.355 -44588.355 -44659.509 -44659.509 275.37579 275.37579 37903.896 37903.896 -1719.2093 -1719.2093 146000 -44590.402 -44590.402 -44657.82 -44657.82 260.91217 260.91217 37894.803 37894.803 1822.8961 1822.8961 Loop time of 38.5726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.240 ns/day, 10.715 hours/ns, 25.925 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.002 | 38.002 | 38.002 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27687 | 0.27687 | 0.27687 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23268 | 0.23268 | 0.23268 | 0.0 | 0.60 Other | | 0.06089 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82901e+06 ave 3.82901e+06 max 3.82901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829006 Ave neighs/atom = 1914.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355037985374, Press = -0.509006189390991 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -44590.402 -44590.402 -44657.82 -44657.82 260.91217 260.91217 37894.803 37894.803 1822.8961 1822.8961 147000 -44587.465 -44587.465 -44659.014 -44659.014 276.89848 276.89848 37884.426 37884.426 6196.4457 6196.4457 Loop time of 38.0191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.551 | 37.551 | 37.551 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27575 | 0.27575 | 0.27575 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17201 | 0.17201 | 0.17201 | 0.0 | 0.45 Other | | 0.02078 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82997e+06 ave 3.82997e+06 max 3.82997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829974 Ave neighs/atom = 1914.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342893592163, Press = -0.265369625109071 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -44587.465 -44587.465 -44659.014 -44659.014 276.89848 276.89848 37884.426 37884.426 6196.4457 6196.4457 148000 -44588.843 -44588.843 -44660.527 -44660.527 277.42421 277.42421 37895.867 37895.867 1409.697 1409.697 Loop time of 38.7908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.775 hours/ns, 25.779 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.172 | 38.172 | 38.172 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31561 | 0.31561 | 0.31561 | 0.0 | 0.81 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24236 | 0.24236 | 0.24236 | 0.0 | 0.62 Other | | 0.06083 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83095e+06 ave 3.83095e+06 max 3.83095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830950 Ave neighs/atom = 1915.47 Neighbor list builds = 0 Dangerous builds = 0 37899.9537167083 LAMMPS calculation completed