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 = 3.52139 3.52139 3.52139 Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00047493 secs Initial system volume: 43665.9608973572 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.7801 3453.7801 1000 -17508.879 -17508.879 -17649.246 -17649.246 271.55122 271.55122 44136.4 44136.4 -1137.0154 -1137.0154 Loop time of 192.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.504 hours/ns, 5.192 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.07 | 192.07 | 192.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.06 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40201 | 0.40201 | 0.40201 | 0.0 | 0.21 Other | | 0.02023 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268000 ave 268000 max 268000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 18.77 | 18.77 | 18.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.879 -17508.879 -17649.246 -17649.246 271.55122 271.55122 44136.4 44136.4 -1137.0154 -1137.0154 2000 -17516.944 -17516.944 -17659.373 -17659.373 275.53686 275.53686 44096.34 44096.34 -382.76537 -382.76537 Loop time of 184.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.124 hours/ns, 5.433 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.45 | 183.45 | 183.45 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.4094 | 0.4094 | 0.4094 | 0.0 | 0.22 Other | | 0.0602 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270477 ave 270477 max 270477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540954 ave 540954 max 540954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540954 Ave neighs/atom = 135.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17516.944 -17516.944 -17659.373 -17659.373 275.53686 275.53686 44096.34 44096.34 -382.76537 -382.76537 3000 -17516.423 -17516.423 -17658.607 -17658.607 275.06361 275.06361 44062.89 44062.89 1073.0549 1073.0549 Loop time of 180.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.025 hours/ns, 5.553 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.52 | 179.52 | 179.52 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.06 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.42151 | 0.42151 | 0.42151 | 0.0 | 0.23 Other | | 0.0405 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270445 ave 270445 max 270445 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540890 ave 540890 max 540890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540890 Ave neighs/atom = 135.222 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) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.423 -17516.423 -17658.607 -17658.607 275.06361 275.06361 44062.89 44062.89 1073.0549 1073.0549 4000 -17514.132 -17514.132 -17656.543 -17656.543 275.5049 275.5049 44117.146 44117.146 -981.27912 -981.27912 Loop time of 180.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.257 hours/ns, 5.527 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.26 | 180.26 | 180.26 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50617 | 0.50617 | 0.50617 | 0.0 | 0.28 Other | | 0.06051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270548 ave 270548 max 270548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541096 ave 541096 max 541096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541096 Ave neighs/atom = 135.274 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) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17514.132 -17514.132 -17656.543 -17656.543 275.5049 275.5049 44117.146 44117.146 -981.27912 -981.27912 5000 -17518.809 -17518.809 -17660.899 -17660.899 274.88132 274.88132 44088.433 44088.433 -267.16641 -267.16641 Loop time of 180.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.060 hours/ns, 5.549 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.67 | 179.67 | 179.67 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.06 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.38847 | 0.38847 | 0.38847 | 0.0 | 0.22 Other | | 0.06016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270489 ave 270489 max 270489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540978 ave 540978 max 540978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540978 Ave neighs/atom = 135.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.531691886133, Press = -380.749433660996 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.809 -17518.809 -17660.899 -17660.899 274.88132 274.88132 44088.433 44088.433 -267.16641 -267.16641 6000 -17513.33 -17513.33 -17655.541 -17655.541 275.11658 275.11658 44054.637 44054.637 1660.6303 1660.6303 Loop time of 174.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.398 hours/ns, 5.739 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 | 173.67 | 173.67 | 173.67 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 0.06 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40545 | 0.40545 | 0.40545 | 0.0 | 0.23 Other | | 0.05065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270506 ave 270506 max 270506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541012 ave 541012 max 541012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541012 Ave neighs/atom = 135.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780834024683, Press = 6.0090723610577 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17513.33 -17513.33 -17655.541 -17655.541 275.11658 275.11658 44054.637 44054.637 1660.6303 1660.6303 7000 -17519.045 -17519.045 -17661.592 -17661.592 275.76701 275.76701 44131.034 44131.034 -2019.6406 -2019.6406 Loop time of 167.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.516 ns/day, 46.490 hours/ns, 5.975 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 | 166.86 | 166.86 | 166.86 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32416 | 0.32416 | 0.32416 | 0.0 | 0.19 Other | | 0.05739 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196 ave 6196 max 6196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270584 ave 270584 max 270584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541168 ave 541168 max 541168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541168 Ave neighs/atom = 135.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050120197644, Press = 11.1554900008406 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17519.045 -17519.045 -17661.592 -17661.592 275.76701 275.76701 44131.034 44131.034 -2019.6406 -2019.6406 8000 -17515.287 -17515.287 -17658.406 -17658.406 276.8726 276.8726 44116.322 44116.322 -1125.7171 -1125.7171 Loop time of 168.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.926 hours/ns, 5.919 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.49 | 168.49 | 168.49 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06149 | 0.06149 | 0.06149 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32079 | 0.32079 | 0.32079 | 0.0 | 0.19 Other | | 0.06018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270410 ave 270410 max 270410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540820 ave 540820 max 540820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540820 Ave neighs/atom = 135.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944066428489, Press = -24.5879720191644 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.287 -17515.287 -17658.406 -17658.406 276.8726 276.8726 44116.322 44116.322 -1125.7171 -1125.7171 9000 -17520.423 -17520.423 -17658.187 -17658.187 266.51326 266.51326 44048.808 44048.808 1610.2575 1610.2575 Loop time of 166.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.519 ns/day, 46.266 hours/ns, 6.004 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.13 | 166.13 | 166.13 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080542 | 0.080542 | 0.080542 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30411 | 0.30411 | 0.30411 | 0.0 | 0.18 Other | | 0.04016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270387 ave 270387 max 270387 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540774 ave 540774 max 540774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540774 Ave neighs/atom = 135.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.589204508576, Press = -2.67057777686078 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17520.423 -17520.423 -17658.187 -17658.187 266.51326 266.51326 44048.808 44048.808 1610.2575 1610.2575 10000 -17514.543 -17514.543 -17655.998 -17655.998 273.65482 273.65482 44103.1 44103.1 -307.29843 -307.29843 Loop time of 165.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.523 ns/day, 45.860 hours/ns, 6.057 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.56 | 164.56 | 164.56 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06211 | 0.06211 | 0.06211 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41483 | 0.41483 | 0.41483 | 0.0 | 0.25 Other | | 0.06066 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270577 ave 270577 max 270577 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541154 ave 541154 max 541154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541154 Ave neighs/atom = 135.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.584455101041, Press = 0.719662812354594 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17514.543 -17514.543 -17655.998 -17655.998 273.65482 273.65482 44103.1 44103.1 -307.29843 -307.29843 11000 -17518.762 -17518.762 -17660.667 -17660.667 274.52536 274.52536 44105.959 44105.959 -931.33259 -931.33259 Loop time of 167.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.517 ns/day, 46.427 hours/ns, 5.983 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.6 | 166.6 | 166.6 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08225 | 0.08225 | 0.08225 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43294 | 0.43294 | 0.43294 | 0.0 | 0.26 Other | | 0.0208 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6192 ave 6192 max 6192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270477 ave 270477 max 270477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540954 ave 540954 max 540954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540954 Ave neighs/atom = 135.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.471702540577, Press = -4.25746044787976 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17518.762 -17518.762 -17660.667 -17660.667 274.52536 274.52536 44105.959 44105.959 -931.33259 -931.33259 12000 -17516.919 -17516.919 -17657.484 -17657.484 271.93198 271.93198 44062.876 44062.876 1230.652 1230.652 Loop time of 166.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.518 ns/day, 46.369 hours/ns, 5.991 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.31 | 166.31 | 166.31 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081588 | 0.081588 | 0.081588 | 0.0 | 0.05 Output | 0.030091 | 0.030091 | 0.030091 | 0.0 | 0.02 Modify | 0.44287 | 0.44287 | 0.44287 | 0.0 | 0.27 Other | | 0.06018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270493 ave 270493 max 270493 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540986 ave 540986 max 540986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540986 Ave neighs/atom = 135.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.6991287441, Press = -2.24728021448055 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17516.919 -17516.919 -17657.484 -17657.484 271.93198 271.93198 44062.876 44062.876 1230.652 1230.652 13000 -17516.37 -17516.37 -17654.887 -17654.887 267.97035 267.97035 44090.955 44090.955 286.04247 286.04247 Loop time of 167.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.587 hours/ns, 5.962 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.17 | 167.17 | 167.17 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42379 | 0.42379 | 0.42379 | 0.0 | 0.25 Other | | 0.02012 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156 ave 6156 max 6156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270567 ave 270567 max 270567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541134 ave 541134 max 541134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541134 Ave neighs/atom = 135.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866281257203, Press = 3.45896621242922 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17516.37 -17516.37 -17654.887 -17654.887 267.97035 267.97035 44090.955 44090.955 286.04247 286.04247 14000 -17521.597 -17521.597 -17660.261 -17660.261 268.25598 268.25598 44112.127 44112.127 -1241.2364 -1241.2364 Loop time of 162.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.110 hours/ns, 6.158 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.91 | 161.91 | 161.91 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081626 | 0.081626 | 0.081626 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33989 | 0.33989 | 0.33989 | 0.0 | 0.21 Other | | 0.06029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270504 ave 270504 max 270504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541008 ave 541008 max 541008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541008 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891200128478, Press = -4.03866347361335 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17521.597 -17521.597 -17660.261 -17660.261 268.25598 268.25598 44112.127 44112.127 -1241.2364 -1241.2364 15000 -17515.412 -17515.412 -17657.485 -17657.485 274.84828 274.84828 44054.982 44054.982 1481.8813 1481.8813 Loop time of 163.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.369 hours/ns, 6.123 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.85 | 162.85 | 162.85 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082259 | 0.082259 | 0.082259 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34341 | 0.34341 | 0.34341 | 0.0 | 0.21 Other | | 0.05016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270479 ave 270479 max 270479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540958 ave 540958 max 540958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540958 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821585299567, Press = -2.96872880853292 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17515.412 -17515.412 -17657.485 -17657.485 274.84828 274.84828 44054.982 44054.982 1481.8813 1481.8813 16000 -17518.965 -17518.965 -17658.693 -17658.693 270.31213 270.31213 44095.435 44095.435 -388.20709 -388.20709 Loop time of 169.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.510 ns/day, 47.090 hours/ns, 5.899 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.13 | 169.13 | 169.13 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25381 | 0.25381 | 0.25381 | 0.0 | 0.15 Other | | 0.04052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270565 ave 270565 max 270565 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541130 ave 541130 max 541130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541130 Ave neighs/atom = 135.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.69827692458, Press = 3.25928485894209 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17518.965 -17518.965 -17658.693 -17658.693 270.31213 270.31213 44095.435 44095.435 -388.20709 -388.20709 17000 -17517.2 -17517.2 -17654.261 -17654.261 265.15351 265.15351 44150.874 44150.874 -2327.6079 -2327.6079 Loop time of 166.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.518 ns/day, 46.333 hours/ns, 5.995 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.29 | 166.29 | 166.29 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061938 | 0.061938 | 0.061938 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40356 | 0.40356 | 0.40356 | 0.0 | 0.24 Other | | 0.04013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145 ave 6145 max 6145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270498 ave 270498 max 270498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540996 ave 540996 max 540996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540996 Ave neighs/atom = 135.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.695203919389, Press = -5.06395060385707 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17517.2 -17517.2 -17654.261 -17654.261 265.15351 265.15351 44150.874 44150.874 -2327.6079 -2327.6079 18000 -17516.97 -17516.97 -17658.439 -17658.439 273.68072 273.68072 44024.795 44024.795 2663.4239 2663.4239 Loop time of 162.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.531 ns/day, 45.177 hours/ns, 6.149 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.08 | 162.08 | 162.08 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08234 | 0.08234 | 0.08234 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39621 | 0.39621 | 0.39621 | 0.0 | 0.24 Other | | 0.08048 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270435 ave 270435 max 270435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540870 ave 540870 max 540870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540870 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.565106598911, Press = -3.02801337467314 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17516.97 -17516.97 -17658.439 -17658.439 273.68072 273.68072 44024.795 44024.795 2663.4239 2663.4239 19000 -17517.991 -17517.991 -17661.73 -17661.73 278.07249 278.07249 44086.456 44086.456 -224.64537 -224.64537 Loop time of 153.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.685 hours/ns, 6.508 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.3 | 153.3 | 153.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.08 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 0.12 Other | | 0.06039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270666 ave 270666 max 270666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541332 ave 541332 max 541332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541332 Ave neighs/atom = 135.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.635590168104, Press = 1.69197136079788 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17517.991 -17517.991 -17661.73 -17661.73 278.07249 278.07249 44086.456 44086.456 -224.64537 -224.64537 20000 -17514.769 -17514.769 -17659.881 -17659.881 280.72947 280.72947 44118.042 44118.042 -1292.3747 -1292.3747 Loop time of 149.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.561 hours/ns, 6.684 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.09 | 149.09 | 149.09 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34276 | 0.34276 | 0.34276 | 0.0 | 0.23 Other | | 0.06027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270502 ave 270502 max 270502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541004 ave 541004 max 541004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541004 Ave neighs/atom = 135.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.620568558205, Press = -1.06947638159006 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17514.769 -17514.769 -17659.881 -17659.881 280.72947 280.72947 44118.042 44118.042 -1292.3747 -1292.3747 21000 -17513.549 -17513.549 -17654.614 -17654.614 272.89994 272.89994 44074.882 44074.882 978.78433 978.78433 Loop time of 146.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.588 ns/day, 40.831 hours/ns, 6.803 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.56 | 146.56 | 146.56 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061655 | 0.061655 | 0.061655 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 0.24 Other | | 0.02001 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270456 ave 270456 max 270456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540912 ave 540912 max 540912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540912 Ave neighs/atom = 135.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.570556993917, Press = -1.04838152623599 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17513.549 -17513.549 -17654.614 -17654.614 272.89994 272.89994 44074.882 44074.882 978.78433 978.78433 22000 -17516.651 -17516.651 -17657.768 -17657.768 273.00175 273.00175 44089.344 44089.344 66.970533 66.970533 Loop time of 134.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.226 hours/ns, 7.462 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.69 | 133.69 | 133.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082517 | 0.082517 | 0.082517 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22442 | 0.22442 | 0.22442 | 0.0 | 0.17 Other | | 0.02015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270544 ave 270544 max 270544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541088 ave 541088 max 541088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541088 Ave neighs/atom = 135.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.627259265328, Press = 2.26577267505239 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17516.651 -17516.651 -17657.768 -17657.768 273.00175 273.00175 44089.344 44089.344 66.970533 66.970533 23000 -17512.982 -17512.982 -17655.12 -17655.12 274.97542 274.97542 44163.972 44163.972 -2700.1885 -2700.1885 Loop time of 129.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.032 hours/ns, 7.709 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.33 | 129.33 | 129.33 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041811 | 0.041811 | 0.041811 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30328 | 0.30328 | 0.30328 | 0.0 | 0.23 Other | | 0.03805 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270482 ave 270482 max 270482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540964 ave 540964 max 540964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540964 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.661591023068, Press = -2.23777256711515 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17512.982 -17512.982 -17655.12 -17655.12 274.97542 274.97542 44163.972 44163.972 -2700.1885 -2700.1885 24000 -17516.54 -17516.54 -17656.834 -17656.834 271.40872 271.40872 44053.572 44053.572 1613.7705 1613.7705 Loop time of 124.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.483 hours/ns, 8.055 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.36 | 132.36 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082046 | 0.082046 | 0.082046 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27322 | 0.27322 | 0.27322 | 0.0 | 0.21 Other | | 0.09212 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270565 ave 270565 max 270565 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541130 ave 541130 max 541130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541130 Ave neighs/atom = 135.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.32744676029, Press = 1.88970458363823 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17499.192 -17499.192 -17645.866 -17645.866 283.75105 283.75105 44122.858 44122.858 -38.33741 -38.33741 25000 -17494.096 -17494.096 -17647.126 -17647.126 296.0463 296.0463 44139.962 44139.962 -676.91023 -676.91023 Loop time of 128.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.691 hours/ns, 7.783 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.07 | 128.07 | 128.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062027 | 0.062027 | 0.062027 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33923 | 0.33923 | 0.33923 | 0.0 | 0.26 Other | | 0.02012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270557 ave 270557 max 270557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541114 ave 541114 max 541114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541114 Ave neighs/atom = 135.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.297478114004, Press = 1.37448715647579 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17494.096 -17494.096 -17647.126 -17647.126 296.0463 296.0463 44139.962 44139.962 -676.91023 -676.91023 26000 -17496.156 -17496.156 -17645.156 -17645.156 288.25062 288.25062 44153.063 44153.063 -1139.7583 -1139.7583 Loop time of 113.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.471 hours/ns, 8.826 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.97 | 112.97 | 112.97 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062522 | 0.062522 | 0.062522 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22366 | 0.22366 | 0.22366 | 0.0 | 0.20 Other | | 0.04018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270556 ave 270556 max 270556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541112 ave 541112 max 541112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541112 Ave neighs/atom = 135.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.302164447686, Press = 0.505951490162205 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17496.156 -17496.156 -17645.156 -17645.156 288.25062 288.25062 44153.063 44153.063 -1139.7583 -1139.7583 27000 -17493.123 -17493.123 -17647.004 -17647.004 297.69221 297.69221 44156.523 44156.523 -1382.3079 -1382.3079 Loop time of 107.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.991 hours/ns, 9.262 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.62 | 107.62 | 107.62 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041842 | 0.041842 | 0.041842 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26242 | 0.26242 | 0.26242 | 0.0 | 0.24 Other | | 0.04011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270527 ave 270527 max 270527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541054 ave 541054 max 541054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541054 Ave neighs/atom = 135.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282603573767, Press = -0.878047773942833 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17493.123 -17493.123 -17647.004 -17647.004 297.69221 297.69221 44156.523 44156.523 -1382.3079 -1382.3079 28000 -17494.699 -17494.699 -17646.781 -17646.781 294.21311 294.21311 44128.046 44128.046 -188.21746 -188.21746 Loop time of 108.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.147 hours/ns, 9.214 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.26 | 108.26 | 108.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042143 | 0.042143 | 0.042143 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20484 | 0.20484 | 0.20484 | 0.0 | 0.19 Other | | 0.02035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159 ave 6159 max 6159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270461 ave 270461 max 270461 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540922 ave 540922 max 540922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540922 Ave neighs/atom = 135.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.332543200309, Press = -1.51983596341321 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17494.699 -17494.699 -17646.781 -17646.781 294.21311 294.21311 44128.046 44128.046 -188.21746 -188.21746 29000 -17490.014 -17490.014 -17643.421 -17643.421 296.77432 296.77432 44103.896 44103.896 1221.9639 1221.9639 Loop time of 1op time of 107.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.899 hours/ns, 9.290 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.36 | 107.36 | 107.36 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042115 | 0.042115 | 0.042115 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21387 | 0.21387 | 0.21387 | 0.0 | 0.20 Other | | 0.02013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270519 ave 270519 max 270519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541038 ave 541038 max 541038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541038 Ave neighs/atom = 135.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816425004919, Press = -0.803824038066479 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17517.487 -17517.487 -17658.258 -17658.258 272.33071 272.33071 44152.145 44152.145 -2572.7926 -2572.7926 30000 -17514.228 -17514.228 -17656.756 -17656.756 275.73088 275.73088 44078.142 44078.142 595.11943 595.11943 Loop time of 113.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.517 hours/ns, 8.814 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.13 | 113.13 | 113.13 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062244 | 0.062244 | 0.062244 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23289 | 0.23289 | 0.23289 | 0.0 | 0.21 Other | | 0.04076 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270331 ave 270331 max 270331 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540662 ave 540662 max 540662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540662 Ave neighs/atom = 135.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80115614389, Press = -1.38905695440669 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17514.228 -17514.228 -17656.756 -17656.756 275.73088 275.73088 44078.142 44078.142 595.11943 595.11943 31000 -17518.062 -17518.062 -17659.32 -17659.32 273.27424 273.27424 44073.581 44073.581 547.32237 547.32237 Loop time of 109.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.518 hours/ns, 9.102 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.48 | 109.48 | 109.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10239 | 0.10239 | 0.10239 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26383 | 0.26383 | 0.26383 | 0.0 | 0.24 Other | | 0.02027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270479 ave 270479 max 270479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540958 ave 540958 max 540958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540958 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.741267633983, Press = 0.828032110692055 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17518.062 -17518.062 -17659.32 -17659.32 273.27424 273.27424 44073.581 44073.581 547.32237 547.32237 32000 -17516.741 -17516.741 -17659.765 -17659.765 276.69024 276.69024 44128.713 44128.713 -1767.4805 -1767.4805 Loop time of 100.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.940 hours/ns, 9.942 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.3 | 100.3 | 100.3 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10295 | 0.10295 | 0.10295 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.16 Other | | 0.02031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270510 ave 270510 max 270510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541020 ave 541020 max 541020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541020 Ave neighs/atom = 135.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.751136368721, Press = -0.479801333163209 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17516.741 -17516.741 -17659.765 -17659.765 276.69024 276.69024 44128.713 44128.713 -1767.4805 -1767.4805 33000 -17512.064 -17512.064 -17655.899 -17655.899 278.25885 278.25885 44059.364 44059.364 1542.6315 1542.6315 Loop time of 99.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.751 hours/ns, 10.010 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.596 | 99.596 | 99.596 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042742 | 0.042742 | 0.042742 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24358 | 0.24358 | 0.24358 | 0.0 | 0.24 Other | | 0.02047 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540900 ave 540900 max 540900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540900 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767727517555, Press = -3.11251146644397 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17512.064 -17512.064 -17655.899 -17655.899 278.25885 278.25885 44059.364 44059.364 1542.6315 1542.6315 34000 -17516.665 -17516.665 -17657.02 -17657.02 271.5257 271.5257 44049.285 44049.285 1722.874 1722.874 Loop time of 97.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.147 hours/ns, 10.232 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.352 | 97.352 | 97.352 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06251 | 0.06251 | 0.06251 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27279 | 0.27279 | 0.27279 | 0.0 | 0.28 Other | | 0.04021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270584 ave 270584 max 270584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541168 ave 541168 max 541168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541168 Ave neighs/atom = 135.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809129413483, Press = 1.60104180962943 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17516.665 -17516.665 -17657.02 -17657.02 271.5257 271.5257 44049.285 44049.285 1722.874 1722.874 35000 -17517.92 -17517.92 -17656.201 -17656.201 267.51408 267.51408 44122.109 44122.109 -1171.1941 -1171.1941 Loop time of 96.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.859 hours/ns, 10.342 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.343 | 96.343 | 96.343 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064404 | 0.064404 | 0.064404 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.263 | 0.263 | 0.263 | 0.0 | 0.27 Other | | 0.02054 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270616 ave 270616 max 270616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541232 ave 541232 max 541232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541232 Ave neighs/atom = 135.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875487782388, Press = 0.0467653069201975 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17517.92 -17517.92 -17656.201 -17656.201 267.51408 267.51408 44122.109 44122.109 -1171.1941 -1171.1941 36000 -17513.423 -17513.423 -17657.695 -17657.695 279.10371 279.10371 44093.172 44093.172 -21.902293 -21.902293 Loop time of 105.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.399 hours/ns, 9.449 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.47 | 105.47 | 105.47 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056787 | 0.056787 | 0.056787 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28544 | 0.28544 | 0.28544 | 0.0 | 0.27 Other | | 0.02035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270457 ave 270457 max 270457 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540914 ave 540914 max 540914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540914 Ave neighs/atom = 135.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88526635386, Press = -1.22858410855804 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17513.423 -17513.423 -17657.695 -17657.695 279.10371 279.10371 44093.172 44093.172 -21.902293 -21.902293 37000 -17519.166 -17519.166 -17657.275 -17657.275 267.18182 267.18182 44050.227 44050.227 1585.8215 1585.8215 Loop time of 111.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.060 hours/ns, 8.943 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.49 | 111.49 | 111.49 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062849 | 0.062849 | 0.062849 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24261 | 0.24261 | 0.24261 | 0.0 | 0.22 Other | | 0.02048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270418 ave 270418 max 270418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540836 ave 540836 max 540836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540836 Ave neighs/atom = 135.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836188840921, Press = 0.855645597297002 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17519.166 -17519.166 -17657.275 -17657.275 267.18182 267.18182 44050.227 44050.227 1585.8215 1585.8215 38000 -17514.231 -17514.231 -17655.291 -17655.291 272.89099 272.89099 44158.079 44158.079 -2530.7623 -2530.7623 Loop time of 107.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.861 hours/ns, 9.302 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.19 | 107.19 | 107.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06302 | 0.06302 | 0.06302 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22437 | 0.22437 | 0.22437 | 0.0 | 0.21 Other | | 0.02041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270658 ave 270658 max 270658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541316 ave 541316 max 541316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541316 Ave neighs/atom = 135.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80192342456, Press = 0.527547471942153 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17514.231 -17514.231 -17655.291 -17655.291 272.89099 272.89099 44158.079 44158.079 -2530.7623 -2530.7623 39000 -17514.813 -17514.813 -17657.518 -17657.518 276.0713 276.0713 44095.415 44095.415 -129.61154 -129.61154 Loop time of 117.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.646 hours/ns, 8.509 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.06 | 117.06 | 117.06 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082778 | 0.082778 | 0.082778 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34351 | 0.34351 | 0.34351 | 0.0 | 0.29 Other | | 0.04042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186 ave 6186 max 6186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270393 ave 270393 max 270393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540786 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.770946488287, Press = -1.90011198182119 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17514.813 -17514.813 -17657.518 -17657.518 276.0713 276.0713 44095.415 44095.415 -129.61154 -129.61154 40000 -17517.79 -17517.79 -17658.478 -17658.478 272.17117 272.17117 44065.112 44065.112 995.23219 995.23219 Loop time of 111.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.043 hours/ns, 8.948 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.42 | 111.42 | 111.42 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042464 | 0.042464 | 0.042464 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25377 | 0.25377 | 0.25377 | 0.0 | 0.23 Other | | 0.04084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6069 ave 6069 max 6069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270538 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541076 ave 541076 max 541076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541076 Ave neighs/atom = 135.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.732709056378, Press = 0.624553037579308 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17517.79 -17517.79 -17658.478 -17658.478 272.17117 272.17117 44065.112 44065.112 995.23219 995.23219 41000 -17518.678 -17518.678 -17659.404 -17659.404 272.24449 272.24449 44112.607 44112.607 -1101.8551 -1101.8551 Loop time of 110.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.622 hours/ns, 9.071 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.9 | 109.9 | 109.9 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063039 | 0.063039 | 0.063039 | 0.0 | 0.06 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.21312 | 0.21312 | 0.21312 | 0.0 | 0.19 Other | | 0.06036 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178 ave 6178 max 6178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270535 ave 270535 max 270535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541070 ave 541070 max 541070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541070 Ave neighs/atom = 135.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.729998498995, Press = -0.0120008234188429 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.678 -17518.678 -17659.404 -17659.404 272.24449 272.24449 44112.607 44112.607 -1101.8551 -1101.8551 42000 -17508.457 -17508.457 -17652.649 -17652.649 278.94988 278.94988 44104.778 44104.778 -94.309204 -94.309204 Loop time of 113.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.443 hours/ns, 8.834 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.93 | 112.93 | 112.93 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042256 | 0.042256 | 0.042256 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.18 Other | | 0.02016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270474 ave 270474 max 270474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540948 ave 540948 max 540948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540948 Ave neighs/atom = 135.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765728266582, Press = -0.978475999481712 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17508.457 -17508.457 -17652.649 -17652.649 278.94988 278.94988 44104.778 44104.778 -94.309204 -94.309204 43000 -17518.895 -17518.895 -17659.592 -17659.592 272.18693 272.18693 44036.6 44036.6 2006.5425 2006.5425 Loop time of 108.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.146 hours/ns, 9.214 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.14 | 108.14 | 108.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083309 | 0.083309 | 0.083309 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28235 | 0.28235 | 0.28235 | 0.0 | 0.26 Other | | 0.02034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6216 ave 6216 max 6216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270582 ave 270582 max 270582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541164 ave 541164 max 541164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541164 Ave neighs/atom = 135.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802487135354, Press = 0.953052257315078 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17518.895 -17518.895 -17659.592 -17659.592 272.18693 272.18693 44036.6 44036.6 2006.5425 2006.5425 44000 -17515.752 -17515.752 -17659.043 -17659.043 277.20669 277.20669 44165.896 44165.896 -3236.7363 -3236.7363 Loop time of 103.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.711 hours/ns, 9.675 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.01 | 103.01 | 103.01 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068262 | 0.068262 | 0.068262 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2628 | 0.2628 | 0.2628 | 0.0 | 0.25 Other | | 0.02025 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166 ave 6166 max 6166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270702 ave 270702 max 270702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541404 ave 541404 max 541404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541404 Ave neighs/atom = 135.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817264834213, Press = 1.22464260769757 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17515.752 -17515.752 -17659.043 -17659.043 277.20669 277.20669 44165.896 44165.896 -3236.7363 -3236.7363 45000 -17519.329 -17519.329 -17656.701 -17656.701 265.75579 265.75579 44096.04 44096.04 -227.31361 -227.31361 Loop time of 101.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.284 hours/ns, 9.821 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.39 | 101.39 | 101.39 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072032 | 0.072032 | 0.072032 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32505 | 0.32505 | 0.32505 | 0.0 | 0.32 Other | | 0.0403 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270346 ave 270346 max 270346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540692 ave 540692 max 540692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540692 Ave neighs/atom = 135.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824244654604, Press = -1.25074431266005 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17519.329 -17519.329 -17656.701 -17656.701 265.75579 265.75579 44096.04 44096.04 -227.31361 -227.31361 46000 -17516.367 -17516.367 -17658.616 -17658.616 275.19124 275.19124 44051.667 44051.667 1518.6088 1518.6088 Loop time of 103.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.837 ns/day, 28.657 hours/ns, 9.693 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.85 | 102.85 | 102.85 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062538 | 0.062538 | 0.062538 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23346 | 0.23346 | 0.23346 | 0.0 | 0.23 Other | | 0.02023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270563 ave 270563 max 270563 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541126 ave 541126 max 541126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541126 Ave neighs/atom = 135.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862723205216, Press = 0.2772809392729 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17516.367 -17516.367 -17658.616 -17658.616 275.19124 275.19124 44051.667 44051.667 1518.6088 1518.6088 47000 -17512.309 -17512.309 -17659.107 -17659.107 283.99154 283.99154 44123.363 44123.363 -1371.5905 -1371.5905 Loop time of 100.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.966 hours/ns, 9.933 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.27 | 100.27 | 100.27 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062574 | 0.062574 | 0.062574 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30192 | 0.30192 | 0.30192 | 0.0 | 0.30 Other | | 0.04021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270606 ave 270606 max 270606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541212 ave 541212 max 541212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541212 Ave neighs/atom = 135.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885759645362, Press = 0.612288777406576 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17512.309 -17512.309 -17659.107 -17659.107 283.99154 283.99154 44123.363 44123.363 -1371.5905 -1371.5905 48000 -17517.721 -17517.721 -17658.404 -17658.404 272.16161 272.16161 44102.96 44102.96 -589.99716 -589.99716 Loop time of 101.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.180 hours/ns, 9.857 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.14 | 101.14 | 101.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043014 | 0.043014 | 0.043014 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24308 | 0.24308 | 0.24308 | 0.0 | 0.24 Other | | 0.02062 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270414 ave 270414 max 270414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540828 ave 540828 max 540828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540828 Ave neighs/atom = 135.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925728180895, Press = -0.951294944895319 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17517.721 -17517.721 -17658.404 -17658.404 272.16161 272.16161 44102.96 44102.96 -589.99716 -589.99716 49000 -17514.143 -17514.143 -17655.949 -17655.949 274.33258 274.33258 44044.122 44044.122 2121.778 2121.778 Loop time of 100.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.817 hours/ns, 9.986 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.795 | 99.795 | 99.795 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082651 | 0.082651 | 0.082651 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22235 | 0.22235 | 0.22235 | 0.0 | 0.22 Other | | 0.04036 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270532 ave 270532 max 270532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541064 ave 541064 max 541064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541064 Ave neighs/atom = 135.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951073931495, Press = 0.368489204088324 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17514.143 -17514.143 -17655.949 -17655.949 274.33258 274.33258 44044.122 44044.122 2121.778 2121.778 50000 -17515.811 -17515.811 -17655.326 -17655.326 269.90138 269.90138 44124.674 44124.674 -1222.739 -1222.739 Loop time of 97.1686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.991 hours/ns, 10.291 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.862 | 96.862 | 96.862 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043131 | 0.043131 | 0.043131 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24299 | 0.24299 | 0.24299 | 0.0 | 0.25 Other | | 0.02018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6216 ave 6216 max 6216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270612 ave 270612 max 270612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541224 ave 541224 max 541224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541224 Ave neighs/atom = 135.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957506023274, Press = 0.967672957568285 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17515.811 -17515.811 -17655.326 -17655.326 269.90138 269.90138 44124.674 44124.674 -1222.739 -1222.739 51000 -17513.271 -17513.271 -17654.263 -17654.263 272.75815 272.75815 44113.353 44113.353 -590.61867 -590.61867 Loop time of 94.3487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.208 hours/ns, 10.599 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.042 | 94.042 | 94.042 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062751 | 0.062751 | 0.062751 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22342 | 0.22342 | 0.22342 | 0.0 | 0.24 Other | | 0.02069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270438 ave 270438 max 270438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540876 ave 540876 max 540876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540876 Ave neighs/atom = 135.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.009156250685, Press = -0.804206218242803 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17513.271 -17513.271 -17654.263 -17654.263 272.75815 272.75815 44113.353 44113.353 -590.61867 -590.61867 52000 -17517.864 -17517.864 -17657.908 -17657.908 270.92514 270.92514 44065.142 44065.142 990.08574 990.08574 Loop time of 96.5793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.828 hours/ns, 10.354 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.292 | 96.292 | 96.292 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062957 | 0.062957 | 0.062957 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2037 | 0.2037 | 0.2037 | 0.0 | 0.21 Other | | 0.02069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270518 ave 270518 max 270518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541036 ave 541036 max 541036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541036 Ave neighs/atom = 135.259 Neighbor list builds = 0 Dangerous builds = 0 44091.0282412998 LAMMPS calculation completed