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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000350952 secs Initial system volume: 43614.2449558208 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17639.176 -17639.176 -17801.046 -17801.046 313.15 313.15 43614.245 43614.245 3964.1716 3964.1716 1000 -17461.625 -17461.625 -17626.096 -17626.096 318.17985 318.17985 44304.318 44304.318 843.47991 843.47991 Loop time of 38.3926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.665 hours/ns, 26.047 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.72 | 37.72 | 37.72 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082062 | 0.082062 | 0.082062 | 0.0 | 0.21 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.56895 | 0.56895 | 0.56895 | 0.0 | 1.48 Other | | 0.02118 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17461.625 -17461.625 -17626.096 -17626.096 318.17985 318.17985 44304.318 44304.318 843.47991 843.47991 2000 -17476.24 -17476.24 -17639.001 -17639.001 314.87334 314.87334 44299.204 44299.204 -803.0952 -803.0952 Loop time of 38.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.770 hours/ns, 25.791 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.049 | 38.049 | 38.049 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4889 | 0.4889 | 0.4889 | 0.0 | 1.26 Other | | 0.08134 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680236 ave 680236 max 680236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680236 Ave neighs/atom = 170.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17538.763 -17538.763 -17671.124 -17671.124 256.06231 256.06231 44153.242 44153.242 -261.80352 -261.80352 3000 -17534.562 -17534.562 -17667.34 -17667.34 256.8676 256.8676 44185.42 44185.42 -1043.4631 -1043.4631 Loop time of 38.2007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.467 | 37.467 | 37.467 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13304 | 0.13304 | 0.13304 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47887 | 0.47887 | 0.47887 | 0.0 | 1.25 Other | | 0.1217 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689288 ave 689288 max 689288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689288 Ave neighs/atom = 172.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17534.562 -17534.562 -17667.34 -17667.34 256.8676 256.8676 44185.42 44185.42 -1043.4631 -1043.4631 4000 -17535.586 -17535.586 -17668.086 -17668.086 256.33047 256.33047 44168.398 44168.398 -428.25864 -428.25864 Loop time of 38.5344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.704 hours/ns, 25.951 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.942 | 37.942 | 37.942 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092819 | 0.092819 | 0.092819 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39789 | 0.39789 | 0.39789 | 0.0 | 1.03 Other | | 0.1015 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688294 ave 688294 max 688294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688294 Ave neighs/atom = 172.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.586 -17535.586 -17668.086 -17668.086 256.33047 256.33047 44168.398 44168.398 -428.25864 -428.25864 5000 -17536.674 -17536.674 -17668.216 -17668.216 254.47756 254.47756 44193.987 44193.987 -1551.0086 -1551.0086 Loop time of 38.3063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.641 hours/ns, 26.105 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.654 | 37.654 | 37.654 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39838 | 0.39838 | 0.39838 | 0.0 | 1.04 Other | | 0.08111 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688484 ave 688484 max 688484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688484 Ave neighs/atom = 172.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887020823039, Press = -203.843707494894 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17536.674 -17536.674 -17668.216 -17668.216 254.47756 254.47756 44193.987 44193.987 -1551.0086 -1551.0086 6000 -17534.608 -17534.608 -17667.801 -17667.801 257.67108 257.67108 44132.998 44132.998 1014.5966 1014.5966 Loop time of 37.6555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.294 ns/day, 10.460 hours/ns, 26.557 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.865 | 36.865 | 36.865 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56605 | 0.56605 | 0.56605 | 0.0 | 1.50 Other | | 0.0616 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687784 ave 687784 max 687784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687784 Ave neighs/atom = 171.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.675187820561, Press = 27.7878680937458 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.608 -17534.608 -17667.801 -17667.801 257.67108 257.67108 44132.998 44132.998 1014.5966 1014.5966 7000 -17538.176 -17538.176 -17669.015 -17669.015 253.11653 253.11653 44215.388 44215.388 -2525.5481 -2525.5481 Loop time of 37.7509 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.489 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.091 | 37.091 | 37.091 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44491 | 0.44491 | 0.44491 | 0.0 | 1.18 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688738 ave 688738 max 688738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688738 Ave neighs/atom = 172.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.132289141252, Press = -6.45258683640115 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.176 -17538.176 -17669.015 -17669.015 253.11653 253.11653 44215.388 44215.388 -2525.5481 -2525.5481 8000 -17535.617 -17535.617 -17666.129 -17666.129 252.48506 252.48506 44098.237 44098.237 2628.1626 2628.1626 Loop time of 37.3443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.314 ns/day, 10.373 hours/ns, 26.778 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.694 | 36.694 | 36.694 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45621 | 0.45621 | 0.45621 | 0.0 | 1.22 Other | | 0.0813 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687912 ave 687912 max 687912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687912 Ave neighs/atom = 171.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.801913153008, Press = 0.664452202144389 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17535.617 -17535.617 -17666.129 -17666.129 252.48506 252.48506 44098.237 44098.237 2628.1626 2628.1626 9000 -17533.479 -17533.479 -17666.191 -17666.191 256.73886 256.73886 44206.533 44206.533 -1705.0593 -1705.0593 Loop time of 35.0054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.468 ns/day, 9.724 hours/ns, 28.567 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.426 | 34.426 | 34.426 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34378 | 0.34378 | 0.34378 | 0.0 | 0.98 Other | | 0.1031 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689560 ave 689560 max 689560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689560 Ave neighs/atom = 172.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.246807262514, Press = 4.80942000111673 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17533.479 -17533.479 -17666.191 -17666.191 256.73886 256.73886 44206.533 44206.533 -1705.0593 -1705.0593 10000 -17538.374 -17538.374 -17668.349 -17668.349 251.44523 251.44523 44137.071 44137.071 731.07265 731.07265 Loop time of 36.1201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.392 ns/day, 10.033 hours/ns, 27.685 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.387 | 35.387 | 35.387 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23295 | 0.23295 | 0.23295 | 0.0 | 0.64 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.47925 | 0.47925 | 0.47925 | 0.0 | 1.33 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687246 ave 687246 max 687246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687246 Ave neighs/atom = 171.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163010446643, Press = 3.73092086398267 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17538.374 -17538.374 -17668.349 -17668.349 251.44523 251.44523 44137.071 44137.071 731.07265 731.07265 11000 -17535.371 -17535.371 -17665.389 -17665.389 251.52764 251.52764 44182.036 44182.036 -673.43357 -673.43357 Loop time of 34.9715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.471 ns/day, 9.714 hours/ns, 28.595 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 | 34.354 | 34.354 | 34.354 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40297 | 0.40297 | 0.40297 | 0.0 | 1.15 Other | | 0.08131 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689298 ave 689298 max 689298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689298 Ave neighs/atom = 172.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011729241129, Press = 0.980573531848876 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17535.371 -17535.371 -17665.389 -17665.389 251.52764 251.52764 44182.036 44182.036 -673.43357 -673.43357 12000 -17536.222 -17536.222 -17665.701 -17665.701 250.48513 250.48513 44117.788 44117.788 1837.1383 1837.1383 Loop time of 34.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.533 ns/day, 9.476 hours/ns, 29.315 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 | 33.507 | 33.507 | 33.507 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24285 | 0.24285 | 0.24285 | 0.0 | 0.71 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3422 | 0.3422 | 0.3422 | 0.0 | 1.00 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687764 ave 687764 max 687764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687764 Ave neighs/atom = 171.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.023227225422, Press = 1.4643280296507 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17536.222 -17536.222 -17665.701 -17665.701 250.48513 250.48513 44117.788 44117.788 1837.1383 1837.1383 13000 -17534.424 -17534.424 -17668.233 -17668.233 258.86212 258.86212 44222.539 44222.539 -2641.9016 -2641.9016 Loop time of 33.8833 on 1 procs for 1000 steps with 4000 atoms Performance: 2.550 ns/day, 9.412 hours/ns, 29.513 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.292 | 33.292 | 33.292 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17295 | 0.17295 | 0.17295 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3871 | 0.3871 | 0.3871 | 0.0 | 1.14 Other | | 0.0313 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688874 ave 688874 max 688874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688874 Ave neighs/atom = 172.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161589482284, Press = 4.3576387051748 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17534.424 -17534.424 -17668.233 -17668.233 258.86212 258.86212 44222.539 44222.539 -2641.9016 -2641.9016 14000 -17536.508 -17536.508 -17667.278 -17667.278 252.98473 252.98473 44119.098 44119.098 1590.8796 1590.8796 Loop time of 31.9031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.345 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 | 31.405 | 31.405 | 31.405 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13279 | 0.13279 | 0.13279 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28355 | 0.28355 | 0.28355 | 0.0 | 0.89 Other | | 0.08143 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687166 ave 687166 max 687166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687166 Ave neighs/atom = 171.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.138768499708, Press = -2.98549264247881 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17536.508 -17536.508 -17667.278 -17667.278 252.98473 252.98473 44119.098 44119.098 1590.8796 1590.8796 15000 -17535.21 -17535.21 -17665.995 -17665.995 253.01271 253.01271 44168.357 44168.357 -209.04594 -209.04594 Loop time of 32.674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.076 hours/ns, 30.605 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.088 | 32.088 | 32.088 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43208 | 0.43208 | 0.43208 | 0.0 | 1.32 Other | | 0.02132 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689286 ave 689286 max 689286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689286 Ave neighs/atom = 172.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177473987903, Press = 1.59655379837158 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17535.21 -17535.21 -17665.995 -17665.995 253.01271 253.01271 44168.357 44168.357 -209.04594 -209.04594 16000 -17531.584 -17531.584 -17664.546 -17664.546 257.22359 257.22359 44187.134 44187.134 -707.54852 -707.54852 Loop time of 33.0865 on 1 procs for 1000 steps with 4000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.224 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 | 32.597 | 32.597 | 32.597 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092456 | 0.092456 | 0.092456 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37571 | 0.37571 | 0.37571 | 0.0 | 1.14 Other | | 0.02143 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687622 ave 687622 max 687622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687622 Ave neighs/atom = 171.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178108091074, Press = 0.532855343590678 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17531.584 -17531.584 -17664.546 -17664.546 257.22359 257.22359 44187.134 44187.134 -707.54852 -707.54852 17000 -17536.187 -17536.187 -17669.607 -17669.607 258.1113 258.1113 44159.155 44159.155 -288.94098 -288.94098 Loop time of 33.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.435 hours/ns, 29.440 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.289 | 33.289 | 33.289 | 0.0 | 98.h | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19253 | 0.19253 | 0.19253 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42265 | 0.42265 | 0.42265 | 0.0 | 1.26 Other | | 0.04122 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685210 ave 685210 max 685210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685210 Ave neighs/atom = 171.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.664288563879, Press = -1.12789972947018 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17516.947 -17516.947 -17656.779 -17656.779 270.5134 270.5134 44189.276 44189.276 487.84907 487.84907 18000 -17516.361 -17516.361 -17656.256 -17656.256 270.63628 270.63628 44148.173 44148.173 2216.0255 2216.0255 Loop time of 35.4358 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.843 hours/ns, 28.220 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.796 | 34.796 | 34.796 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.43 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.40425 | 0.40425 | 0.40425 | 0.0 | 1.14 Other | | 0.0814 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685968 ave 685968 max 685968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685968 Ave neighs/atom = 171.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.595211286, Press = 2.838659415247 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17516.361 -17516.361 -17656.256 -17656.256 270.63628 270.63628 44148.173 44148.173 2216.0255 2216.0255 19000 -17512.756 -17512.756 -17657.026 -17657.026 279.09854 279.09854 44210.442 44210.442 -283.96403 -283.96403 Loop time of 38.903 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.806 hours/ns, 25.705 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.083 | 38.083 | 38.083 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19589 | 0.19589 | 0.19589 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54317 | 0.54317 | 0.54317 | 0.0 | 1.40 Other | | 0.08137 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686898 ave 686898 max 686898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686898 Ave neighs/atom = 171.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438513453527,358235190941, Press = -2.14598681379584 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17536.022 -17536.022 -17669.581 -17669.581 258.37938 258.37938 44179.907 44179.907 -1073.879 -1073.879 20000 -17530.592 -17530.592 -17662.414 -17662.414 255.01963 255.01963 44139.361 44139.361 1502.5041 1502.5041 Loop time of 37.7472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.492 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 | 37.041 | 37.041 | 37.041 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.49258 | 0.49258 | 0.49258 | 0.0 | 1.30 Other | | 0.04112 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688932 ave 688932 max 688932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688932 Ave neighs/atom = 172.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440991346428, Press = 4.10327321946049 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17530.592 -17530.592 -17662.414 -17662.414 255.01963 255.01963 44139.361 44139.361 1502.5041 1502.5041 21000 -17535.413 -17535.413 -17666.226 -17666.226 253.06787 253.06787 44195.658 44195.658 -1322.915 -1322.915 Loop time of 37.9286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.365 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 | 37.301 | 37.301 | 37.301 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45375 | 0.45375 | 0.45375 | 0.0 | 1.20 Other | | 0.06148 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688490 ave 688490 max 688490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688490 Ave neighs/atom = 172.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.414875727854, Press = -1.93624249997081 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17535.413 -17535.413 -17666.226 -17666.226 253.06787 253.06787 44195.658 44195.658 -1322.915 -1322.915 22000 -17534.568 -17534.568 -17665.565 -17665.565 253.42176 253.42176 44139.034 44139.034 1068.678 1068.678 Loop time of 38.225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.618 hours/ns, 26.161 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.627 | 37.627 | 37.627 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093013 | 0.093013 | 0.093013 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38376 | 0.38376 | 0.38376 | 0.0 | 1.00 Other | | 0.1212 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687230 ave 687230 max 687230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687230 Ave neighs/atom = 171.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378296245333, Press = 1.32377926619959 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17534.568 -17534.568 -17665.565 -17665.565 253.42176 253.42176 44139.034 44139.034 1068.678 1068.678 23000 -17539.771 -17539.771 -17670.404 -17670.404 252.71742 252.71742 44187.156 44187.156 -1598.0142 -1598.0142 Loop time of 35.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.415 ns/day, 9.938 hours/ns, 27.952 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 | 35.02 | 35.02 | 35.02 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19283 | 0.19283 | 0.19283 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46573 | 0.46573 | 0.46573 | 0.0 | 1.30 Other | | 0.09706 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688756 ave 688756 max 688756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688756 Ave neighs/atom = 172.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.295280052853, Press = -1.00331561813078 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17539.771 -17539.771 -17670.404 -17670.404 252.71742 252.71742 44187.156 44187.156 -1598.0142 -1598.0142 24000 -17533.754 -17533.754 -17666.042 -17666.042 255.91988 255.91988 44127.094 44127.094 1531.1182 1531.1182 Loop time of 35.6904 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.914 hours/ns, 28.019 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.173 | 35.173 | 35.173 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.32 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.38339 | 0.38339 | 0.38339 | 0.0 | 1.07 Other | | 0.02129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686992 ave 686992 max 686992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686992 Ave neighs/atom = 171.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144057657739, Press = 3.59071783981674 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17512.505 -17512.505 -17653.966 -17653.966 273.66668 273.66668 44197.886 44197.886 599.07492 599.07492 25000 -17517.121 -17517.121 -17659.351 -17659.351 275.15416 275.15416 44203.981 44203.981 -396.98302 -396.98302 Loop time of 37.8835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.397 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 | 37.225 | 37.225 | 37.225 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48248 | 0.48248 | 0.48248 | 0.0 | 1.27 Other | | 0.06193 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685858 ave 685858 max 685858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685858 Ave neighs/atom = 171.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.101727606442, Press = 2.34078558818214 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17517.121 -17517.121 -17659.351 -17659.351 275.15416 275.15416 44203.981 44203.981 -396.98302 -396.98302 26000 -17514.677 -17514.677 -17655.384 -17655.384 272.20744 272.20744 44207.867 44207.867 -14.027735 -14.027735 Loop time of 35.5752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.429 ns/day, 9.882 hours/ns, 28.109 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.078 | 35.078 | 35.078 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34308 | 0.34308 | 0.34308 | 0.0 | 0.96 Other | | 0.04122 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686406 ave 686406 max 686406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686406 Ave neighs/atom = 171.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082962960392, Press = 3.48582780920478 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17514.677 -17514.677 -17655.384 -17655.384 272.20744 272.20744 44207.867 44207.867 -14.027735 -14.027735 27000 -17515.028 27000 -17538.864 -17538.864 -17668.486 -17668.486 250.76348 250.76348 44197.794 44197.794 -1766.4443 -1766.4443 Loop time of 35.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.446 ns/day, 9.811 hours/ns, 28.312 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.604 | 34.604 | 34.604 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2331 | 0.2331 | 0.2331 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46252 | 0.46252 | 0.46252 | 0.0 | 1.31 Other | | 0.02141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689060 ave 689060 max 689060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689060 Ave neighs/atom = 172.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.186282660556, Press = 1.4979441506682 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17538.864 -17538.864 -17668.486 -17668.486 250.76348 250.76348 44197.794 44197.794 -1766.4443 -1766.4443 28000 -17536.633 -17536.633 -17667.951 -17667.951 254.04268 254.04268 44121.867 44121.867 1396.2433 1396.2433 Loop time of 35.4241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.439 ns/day, 9.840 hours/ns, 28.229 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.747 | 34.747 | 34.747 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1625 | 0.1625 | 0.1625 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44299 | 0.44299 | 0.44299 | 0.0 | 1.25 Other | | 0.07118 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688120 ave 688120 max 688120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688120 Ave neighs/atom = 172.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.114179945522, Press = -1.44130949236285 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17536.633 -17536.633 -17667.951 -17667.951 254.04268 254.04268 44121.867 44121.867 1396.2433 1396.2433 29000 -17537.31 -17537.31 -17667.478 -17667.478 251.82014 251.82014 44179.149 44179.149 -852.57527 -852.57527 Loop time of 32.9223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.624 ns/day, 9.145 hours/ns, 30.375 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 | 32.335 | 32.335 | 32.335 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | .00 Modify | 0.30207 | 0.30207 | 0.30207 | 0.0 | 0.89 Other | | 0.06147 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677266 ave 677266 max 677266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677266 Ave neighs/atom = 169.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381421259985, Press = 3.92674027439002 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17455.451 -17455.451 -17628.938 -17628.938 335.62313 335.62313 44303.62 44303.62 721.78732 721.78732 30000 -17452.166 -17452.166 -17623.461 -17623.461 331.38131 331.38131 44324.206 44324.206 625.63771 625.63771 Loop time of 34.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.634 hours/ns, 28.833 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.056 | 34.056 | 34.056 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45205 | 0.45205 | 0.45205 | 0.0 | 1.30 Other | | 0.02167 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680590 ave 680590 max 680590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680590 Ave neighs/atom = 170.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374432021561, Press = -0.415440048197401 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17452.166 -17452.166 -17623.461 -17623.461 331.38131 331.38131 44324.206 44324.206 625.63771 625.63771 31000 -17448.295 -17448.295 -17620.394 -17620.394 332.93777 332.93777 44360.137 44360.137 -362.41679 -362.41679 Loop time of 30.2584 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.405 hours/ns, 33.049 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 | 29.753 | 29.753 | 29.753 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33209 | 0.33209 | 0.33209 | 0.0 | 1.10 Other | | 0.0411 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679738 ave 679738 max 679738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679738 Ave neighs/atom = 169.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376929709777, Press = 2.13620511463779 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.24in/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17472.73 -17472.73 -17634.385 -17634.385 312.73342 312.73342 44300.786 44300.786 -268.65583 -268.65583 32000 -17473.476 -17473.476 -17634.079 -17634.079 310.69556 310.69556 44290.071 44290.071 205.20538 205.20538 Loop time of 30.2487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.402 hours/ns, 33.059 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 | 29.752 | 29.752 | 29.752 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092141 | 0.092141 | 0.092141 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34299 | 0.34299 | 0.34299 | 0.0 | 1.13 Other | | 0.06114 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681700 ave 681700 max 681700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681700 Ave neighs/atom = 170.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854573134785, Press = -0.670163577103771 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17473.476 -17473.476 -17634.079 -17634.079 310.69556 310.69556 44290.071 44290.071 205.20538 205.20538 33000 -17471.871 -17471.871 -17633.136 -17633.136 311.9769 311.9769 44271.122 44271.122 1145.5133 1145.5133 Loop time of 30.1534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.865 ns/day, 8.376 hours/ns, 33.164 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.656 | 29.656 | 29.656 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37447 | 0.37447 | 0.37447 | 0.0 | 1.24 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681660 ave 681660 max 681660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681660 Ave neighs/atom = 170.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841244468839, Press = -0.457651787248629 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17471.871 -17471.871 -17633.136 -17633.136 311.9769 311.9769 44271.122 44271.122 1145.5133 1145.5133 34000 -17469.117 -17469.117 -17634.414 -17634.414 319.7779 319.7779 44283.679 44283.679 500.51526 500.51526 Loop time of 30.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.956 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 | 29.099 | 29.099 | 29.099 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28225 | 0.28225 | 0.28225 | 0.0 | 0.96 Other | | 0.04147 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678112 ave 678112 max 678112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678112 Ave neighs/atom = 169.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447927953825, Press = 1.09465404072194 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17450.611 -17450.611 -17623.278 -17623.278 334.03536 334.03536 44272.807 44272.807 2732.7735 2732.7735 35000 -17446.835 -17446.835 -17620.459 -17620.459 335.88742 335.88742 44410.719 44410.719 -2329.6912 -2329.6912 Loop time of 29.6287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.230 hours/ns, 33.751 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 | 29.01 | 29.01 | 29.01 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45413 | 0.45413 | 0.45413 | 0.0 | 1.53 Other | | 0.03144 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680528 ave 680528 max 680528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680528 Ave neighs/atom = 170.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518984450463, Press = -0.193944908462732 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17446.835 -17446.835 -17620.459 -17620.459 335.88742 335.88742 44410.719 44410.719 -2329.6912 -2329.6912 36000 -17448.035 -17448.035 -17620.284 -17620.284 333.22842 333.22842 44333.269 44333.269 699.73927 699.73927 Loop time of 30.5797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.494 hours/ns, 32.701 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 | 30.025 | 30.025 | 30.025 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14525 | 0.14525 | 0.14525 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38704 | 0.38704 | 0.38704 | 0.0 | 1.27 Other | | 0.02203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678026 ave 678026 max 678026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678026 Ave neighs/atom = 169.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499092190817, Press = 2.4286169323774 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17448.035 -17448.035 -17620.284 -17620.284 333.22842 333.22842 44333.269 44333.269 699.73927 699.73927 37000 -17454.092 -17454.092 -17622.576 -17622.576 325.94332 325.94332 44331.831 44331.831 369.17014 369.17014 Loop time of 29.7272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.258 hours/ns, 33.639 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 | 29.174 | 29.174 | 29.174 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074179 | 0.074179 | 0.074179 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4169 | 0.4169 | 0.4169 | 0.0 | 1.40 Other | | 0.06164 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678888 ave 678888 max 678888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678888 Ave neighs/atom = 169.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461101106847, Press = 1.1094981474865 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17454.092 -17454.092 -17622.576 -17622.576 325.94332 325.94332 44331.831 44331.831 369.17014 369.17014 38000 -17451.026 -17451.026 -17619.277 -17619.277 325.49277 325.49277 44363.018 44363.018 -437.57359 -437.57359 Loop time of 28.6351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.017 ns/day, 7.954 hours/ns, 34.922 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 | 28.158 | 28.158 | 28.158 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092618 | 0.092618 | 0.092618 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30258 | 0.30258 | 0.30258 | 0.0 | 1.06 Other | | 0.08154 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679630 ave 679630 max 679630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679630 Ave neighs/atom = 169.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478057626998, Press = 1.48545939586636 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17451.026 -17451.026 -17619.277 -17619.277 325.49277 325.49277 44363.018 44363.018 -437.57359 -437.57359 39000 -17448.78 -17448.78 -17619.947 -17619.947 331.13376 331.13376 44303.795 44303.795 1884.0323 1884.0323 Loop time of 26.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.672 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.008 | 26.008 | 26.008 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092382 | 0.092382 | 0.092382 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3636 | 0.3636 | 0.3636 | 0.0 | 1.37 Other | | 0.0812 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678062 ave 678062 max 678062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678062 Ave neighs/atom = 169.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454863903752, Press = 1.13696644635217 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17448.78 -17448.78 -17619.947 -17619.947 331.13376 331.13376 44303.795 44303.795 1884.0323 1884.0323 40000 -17451.542 -17451.542 -17623.322 -17623.322 332.31969 332.31969 44394.109 44394.109 -2154.7582 -2154.7582 Loop time of 25.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.561 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072518 | 0.072518 | 0.072518 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28567 | 0.28567 | 0.28567 | 0.0 | 1.13 Other | | 0.06346 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679976 ave 679976 max 679976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679976 Ave neighs/atom = 169.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46001680212, Press = 0.473979492507341 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17451.542 -17451.542 -17623.322 -17623.322 332.31969 332.31969 44394.109 44394.109 -2154.7582 -2154.7582 41000 -17450.767 -17450.767 -17623.239 -17623.239 333.65933 333.65933 44314.62 44314.62 1029.7436 1029.7436 Loop time of 25.81 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.745 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.435 | 25.435 | 25.435 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092526 | 0.092526 | 0.092526 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24085 | 0.24085 | 0.24085 | 0.0 | 0.93 Other | | 0.04148 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678030 ave 678030 max 678030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678030 Ave neighs/atom = 169.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436190113772, Press = 2.62981914138884 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17450.767 -17450.767 -17623.239 -17623.239 333.65933 333.65933 44314.62 44314.62 1029.7436 1029.7436 42000 -17449.338 -17449.338 -17622.933 -17622.933 335.83185 335.83185 44342.654 44342.654 20.932331 20.932331 Loop time of 25.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.214 hours/ns, 38.503 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 | 25.538 | 25.538 | 25.538 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072294 | 0.072294 | 0.072294 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 1.24 Other | | 0.04107 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679778 ave 679778 max 679778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679778 Ave neighs/atom = 169.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44843711996, Press = -0.582644596621271 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17449.338 -17449.338 -17622.933 -17622.933 335.83185 335.83185 44342.654 44342.654 20.932331 20.932331 43000 -17450.914 -17450.914 -17624.527 -17624.527 335.86538 335.86538 44399.62 44399.62 -2493.9167 -2493.9167 Loop time of 23.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.517 hours/ns, 42.625 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.065 | 23.065 | 23.065 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072054 | 0.072054 | 0.072054 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30187 | 0.30187 | 0.30187 | 0.0 | 1.29 Other | | 0.02111 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678996 ave 678996 max 678996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678996 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422647529713, Press = 1.83905954100853 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17450.914 -17450.914 -17624.527 -17624.527 335.86538 335.86538 44399.62 44399.62 -2493.9167 -2493.9167 44000 -17450.364 -17450.364 -17622.487 -17622.487 332.98362 332.98362 44314.039 44314.039 1160.4539 1160.4539 Loop time of 25.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.763 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.262 | 25.262 | 25.262 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34262 | 0.34262 | 0.34262 | 0.0 | 1.33 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678198 ave 678198 max 678198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678198 Ave neighs/atom = 169.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410246447279, Press = 1.45489669430885 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17450.364 -17450.364 -17622.487 -17622.487 332.98362 332.98362 44314.039 44314.039 1160.4539 1160.4539 45000 -17452.367 -17452.367 -17621.718 -17621.718 327.62192 327.62192 44338.056 44338.056 294.11152 294.11152 Loop time of 25.5663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.114 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.169 | 25.169 | 25.169 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092453 | 0.092453 | 0.092453 | 0.0 | 0.36 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28374 | 0.28374 | 0.28374 | 0.0 | 1.11 Other | | 0.02138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679818 ave 679818 max 679818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679818 Ave neighs/atom = 169.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386401647957, Press = 0.15487964269463 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17452.367 -17452.367 -17621.718 -17621.718 327.62192 327.62192 44338.056 44338.056 294.11152 294.11152 46000 -17452.866 -17452.866 -17623.779 -17623.779 330.64376 330.64376 44333.622 44333.622 182.85139 182.85139 Loop time of 21.5127 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.484 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12047 | 0.12047 | 0.12047 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28215 | 0.28215 | 0.28215 | 0.0 | 1.31 Other | | 0.02133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679388 ave 679388 max 679388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679388 Ave neighs/atom = 169.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40673202812, Press = 1.06341840727994 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17452.866 -17452.866 -17623.779 -17623.779 330.64376 330.64376 44333.622 44333.622 182.85139 182.85139 47000 -17450.13 -17450.13 -17620.901 -17620.901 330.36789 330.36789 44319.203 44319.203 1164.3128 1164.3128 Loop time of 24.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 3.467 ns/day, 6.923 hours/ns, 40.127 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.534 | 24.534 | 24.534 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081769 | 0.081769 | 0.081769 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28415 | 0.28415 | 0.28415 | 0.0 | 1.14 Other | | 0.0213 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680004 ave 680004 max 680004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680004 Ave neighs/atom = 170.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440709495216, Press = 1.27258830315762 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17450.13 -17450.13 -17620.901 -17620.901 330.36789 330.36789 44319.203 44319.203 1164.3128 1164.3128 48000 -17451.948 -17451.948 -17625.518 -17625.518 335.78142 335.78142 44338.274 44338.274 -172.43371 -172.43371 Loop time of 21.0244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.840 hours/ns, 47.564 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.627 | 20.627 | 20.627 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24326 | 0.24326 | 0.24326 | 0.0 | 1.16 Other | | 0.04145 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679984 ave 679984 max 679984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679984 Ave neighs/atom = 169.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484906535863, Press = 0.411696482451715 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17451.948 -17451.948 -17625.518 -17625.518 335.78142 335.78142 44338.274 44338.274 -172.43371 -172.43371 49000 -17454.659 -17454.659 -17623.882 -17623.882 327.37305 327.37305 44363.992 44363.992 -1101.8587 -1101.8587 Loop time of 24.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.488 ns/day, 6.882 hours/ns, 40.365 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 | 24.258 | 24.258 | 24.258 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3429 | 0.3429 | 0.3429 | 0.0 | 1.38 Other | | 0.04129 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679866 ave 679866 max 679866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679866 Ave neighs/atom = 169.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481881834038, Press = 1.20074349742113 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17454.659 -17454.659 -17623.882 -17623.882 327.37305 327.37305 44363.992 44363.992 -1101.8587 -1101.8587 50000 -17448.06 -17448.06 -17621.365 -17621.365 335.27201 335.27201 44290.039 44290.039 2331.058 2331.058 Loop time of 24.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.188 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 | 23.863 | 23.863 | 23.863 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092415 | 0.092415 | 0.092415 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28192 | 0.28192 | 0.28192 | 0.0 | 1.16 Other | | 0.04162 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678878 ave 678878 max 678878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678878 Ave neighs/atom = 169.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460380872299, Press = 1.0942780959127 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17448.06 -17448.06 -17621.365 -17621.365 335.27201 335.27201 44290.039 44290.039 2331.058 2331.058 51000 -17456.131 -17456.131 -17624.337 -17624.337 325.40421 325.40421 44386.536 44386.536 -2041.2555 -2041.2555 Loop time of 24.5678 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.704 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 | 24.147 | 24.147 | 24.147 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075251 | 0.075251 | 0.075251 | 0.0 | 0.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.32347 | 0.32347 | 0.32347 | 0.0 | 1.32 Other | | 0.02162 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680516 ave 680516 max 680516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680516 Ave neighs/atom = 170.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423234338754, Press = -0.200503634753294 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17456.131 -17456.131 -17624.337 -17624.337 325.40421 325.40421 44386.536 44386.536 -2041.2555 -2041.2555 52000 -17447.36 -17447.36 -17624.534 -17624.534 342.75445 342.75445 44337.936 44337.936 35.965362 35.965362 Loop time of 27.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.173 ns/day, 7.565 hours/ns, 36.721 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.683 | 26.683 | 26.683 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092244 | 0.092244 | 0.092244 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35595 | 0.35595 | 0.35595 | 0.0 | 1.31 Other | | 0.1014 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678880 ave 678880 max 678880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678880 Ave neighs/atom = 169.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389475068516, Press = 1.75051878348195 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17447.36 -17447.36 -17624.534 -17624.534 342.75445 342.75445 44337.936 44337.936 35.965362 35.965362 53000 -17447.211 -17447.211 -17620.996 -17620.996 336.19733 336.19733 44341.07 44341.07 353.57817 353.57817 Loop time of 29.4517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.181 hours/ns, 33.954 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 | 28.826 | 28.826 | 28.826 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42136 | 0.42136 | 0.42136 | 0.0 | 1.43 Other | | 0.04176 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679364 ave 679364 max 679364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679364 Ave neighs/atom = 169.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380595823628, Press = 0.713078810146475 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17447.211 -17447.211 -17620.996 -17620.996 336.19733 336.19733 44341.07 44341.07 353.57817 353.57817 54000 -17450.331 -17450.331 -17624.03 -17624.03 336.03205 336.03205 44343.45 44343.45 -159.29846 -159.29846 Loop time of 29.4314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.977 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 | 28.835 | 28.835 | 28.835 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4623 | 0.4623 | 0.4623 | 0.0 | 1.57 Other | | 0.02145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679286 ave 679286 max 679286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679286 Ave neighs/atom = 169.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426402798268, Press = 0.634013020358666 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17450.331 -17450.331 -17624.03 -17624.03 336.03205 336.03205 44343.45 44343.45 -159.29846 -159.29846 55000 -17452.616 -17452.616 -17623.269 -17623.269 330.14023 330.14023 44335.937 44335.937 180.36385 180.36385 Loop time of 29.4263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.174 hours/ns, 33.983 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 | 28.896 | 28.896 | 28.896 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086409 | 0.086409 | 0.086409 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36221 | 0.36221 | 0.36221 | 0.0 | 1.23 Other | | 0.0813 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679810 ave 679810 max 679810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679810 Ave neighs/atom = 169.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404242203581, Press = 0.712566911808035 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17452.616 -17452.616 -17623.269 -17623.269 330.14023 330.14023 44335.937 44335.937 180.36385 180.36385 56000 -17446.53 -17446.53 -17618.697 -17618.697 333.06839 333.06839 44330.413 44330.413 1010.717 1010.717 Loop time of 29.4598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.183 hours/ns, 33.945 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 | 28.975 | 28.975 | 28.975 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.45 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.25851 | 0.25851 | 0.25851 | 0.0 | 0.88 Other | | 0.09363 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679798 ave 679798 max 679798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679798 Ave neighs/atom = 169.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398069196769, Press = 0.337918760621353 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17446.53 -17446.53 -17618.697 -17618.697 333.06839 333.06839 44330.413 44330.413 1010.717 1010.717 57000 -17451.712 -17451.712 -17624.502 -17624.502 334.27399 334.27399 44385.961 44385.961 -1955.9118 -1955.9118 Loop time of 29.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.096 hours/ns, 34.310 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.497 | 28.497 | 28.497 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47673 | 0.47673 | 0.47673 | 0.0 | 1.64 Other | | 0.0395 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679146 ave 679146 max 679146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679146 Ave neighs/atom = 169.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426612746717, Press = 0.781116921903341 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17451.712 -17451.712 -17624.502 -17624.502 334.27399 334.27399 44385.961 44385.961 -1955.9118 -1955.9118 58000 -17446.478 -17446.478 -17620.169 -17620.169 336.01724 336.01724 44287.733 44287.733 2574.9442 2574.9442 Loop time of 29.6384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.233 hours/ns, 33.740 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.223 | 29.223 | 29.223 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092159 | 0.092159 | 0.092159 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26215 | 0.26215 | 0.26215 | 0.0 | 0.88 Other | | 0.06127 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678706 ave 678706 max 678706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678706 Ave neighs/atom = 169.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436370721959, Press = 1.1857293817454 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17446.478 -17446.478 -17620.169 -17620.169 336.01724 336.01724 44287.733 44287.733 2574.9442 2574.9442 59000 -17450.724 -17450.724 -17621.956 -17621.956 331.26043 331.26043 44380.2 44380.2 -1402.0625 -1402.0625 Loop time of 30.688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.524 hours/ns, 32.586 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 | 30.122 | 30.122 | 30.122 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4023 | 0.4023 | 0.4023 | 0.0 | 1.31 Other | | 0.06139 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680244 ave 680244 max 680244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680244 Ave neighs/atom = 170.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400567491624, Press = -0.0350930045347087 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17450.724 -17450.724 -17621.956 -17621.956 331.26043 331.26043 44380.2 44380.2 -1402.0625 -1402.0625 60000 -17455.344 -17455.344 -17622.79 -17622.79 323.93479 323.93479 44321.863 44321.863 679.15376 679.15376 Loop time of 29.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.166 hours/ns, 34.015 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 | 28.934 | 28.934 | 28.934 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28153 | 0.28153 | 0.28153 | 0.0 | 0.96 Other | | 0.06148 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678848 ave 678848 max 678848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678848 Ave neighs/atom = 169.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377550189358, Press = 1.01129737303333 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17455.344 -17455.344 -17622.79 -17622.79 323.93479 323.93479 44321.863 44321.863 679.15376 679.15376 61000 -17452.067 -17452.067 -17622.963 -17622.963 330.61093 330.61093 44332.658 44332.658 341.962 341.962 Loop time of 30.3753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.921 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 | 29.767 | 29.767 | 29.767 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40434 | 0.40434 | 0.40434 | 0.0 | 1.33 Other | | 0.06126 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680526 ave 680526 max 680526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680526 Ave neighs/atom = 170.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347541382586, Press = 0.360742800760536 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17452.067 -17452.067 -17622.963 -17622.963 330.61093 330.61093 44332.658 44332.658 341.962 341.962 62000 -17456.402 -17456.402 -17626.174 -17626.174 328.43627 328.43627 44315.81 44315.81 501.32856 501.32856 Loop time of 29.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.330 hours/ns, 33.348 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.549 | 29.549 | 29.549 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26032 | 0.26032 | 0.26032 | 0.0 | 0.87 Other | | 0.02117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679792 ave 679792 max 679792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679792 Ave neighs/atom = 169.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346136638442, Press = 0.890587113341026 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17456.402 -17456.402 -17626.174 -17626.174 328.43627 328.43627 44315.81 44315.81 501.32856 501.32856 63000 -17449.514 -17449.514 -17622.735 -17622.735 335.10821 335.10821 44330.012 44330.012 501.98178 501.98178 Loop time of 26.5477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.668 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.073 | 26.073 | 26.073 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092118 | 0.092118 | 0.092118 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34118 | 0.34118 | 0.34118 | 0.0 | 1.29 Other | | 0.0415 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680368 ave 680368 max 680368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680368 Ave neighs/atom = 170.092 Neighbor list builds = 0 Dangerous builds = 0 44342.3451178628 LAMMPS calculation completed