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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00048399 secs Initial system volume: 23553.5200040217 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8551.0849 -8551.0849 -8632.0001 -8632.0001 313.15 313.15 23553.52 23553.52 3669.3912 3669.3912 1000 -8472.7659 -8472.7659 -8550.4434 -8550.4434 300.61991 300.61991 23781.506 23781.506 -205.46066 -205.46066 Loop time of 7.44499 on 1 procs for 1000 steps with 2000 atoms Performance: 11.605 ns/day, 2.068 hours/ns, 134.318 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9895 | 6.9895 | 6.9895 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.3938 | 0.3938 | 0.3938 | 0.0 | 5.29 Other | | 0.04122 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8472.7659 -8472.7659 -8550.4434 -8550.4434 300.61991 300.61991 23781.506 23781.506 -205.46066 -205.46066 2000 -8468.9566 -8468.9566 -8550.1412 -8550.1412 314.19271 314.19271 23802.75 23802.75 -1546.7241 -1546.7241 Loop time of 9.48317 on 1 procs for 1000 steps with 2000 atoms Performance: 9.111 ns/day, 2.634 hours/ns, 105.450 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0735 | 9.0735 | 9.0735 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 1.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25551 | 0.25551 | 0.25551 | 0.0 | 2.69 Other | | 0.04156 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 60.35 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8468.9566 -8468.9566 -8550.1412 -8550.1412 314.19271 314.19271 23802.75 23802.75 -1546.7241 -1546.7241 3000 -8473.7999 -8473.7999 -8553.3151 -8553.3151 307.73207 307.73207 23757.409 23757.409 1494.4263 1494.4263 Loop time of 10.1272 on 1 procs for 1000 steps with 2000 atoms Performance: 8.531 ns/day, 2.813 hours/ns, 98.744 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5135 | 9.5135 | 9.5135 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15302 | 0.15302 | 0.15302 | 0.0 | 1.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37636 | 0.37636 | 0.37636 | 0.0 | 3.72 Other | | 0.08434 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8473.7999 -8473.7999 -8553.3151 -8553.3151 307.73207 307.73207 23757.409 23757.409 1494.4263 1494.4263 4000 -8468.4898 -8468.4898 -8550.93 -8550.93 319.05201 319.05201 23789.971 23789.971 -803.78145 -803.78145 Loop time of 9.55895 on 1 procs for 1000 steps with 2000 atoms Performance: 9.039 ns/day, 2.655 hours/ns, 104.614 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9796 | 8.9796 | 8.9796 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 1.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43436 | 0.43436 | 0.43436 | 0.0 | 4.54 Other | | 0.04157 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120706 ave 120706 max 120706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120706 Ave neighs/atom = 60.353 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8468.4898 -8468.4898 -8550.93 -8550.93 319.05201 319.05201 23789.971 23789.971 -803.78145 -803.78145 5000 -8473.0793 -8473.0793 -8554.4494 -8554.4494 314.9107 314.9107 23804.504 23804.504 -2593.4355 -2593.4355 Loop time of 9.90938 on 1 procs for 1000 steps with 2000 atoms Performance: 8.719 ns/day, 2.753 hours/ns, 100.914 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timiming breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3269 | 9.3269 | 9.3269 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 1.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38982 | 0.38982 | 0.38982 | 0.0 | 3.96 Other | | 0.01185 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120590 ave 120590 max 120590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120590 Ave neighs/atom = 60.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 327.021552731431, Press = 550.93419329689 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8463.0297 -8463.0297 -8550.2504 -8550.2504 337.55331 337.55331 23820.769 23820.769 -2957.6186 -2957.6186 6000 -8463.6737 -8463.6737 -8545.1569 -8545.1569 315.34845 315.34845 23833.893 23833.893 -3330.9141 -3330.9141 Loop time of 9.83524 on 1 procs for 1000 steps with 2000 atoms Performance: 8.785 ns/day, 2.732 hours/ns, 101.675 timesteps/s 22.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3147 | 9.3147 | 9.3147 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.41765 | 0.41765 | 0.41765 | 0.0 | 4.25 Other | | 0.04141 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120502 ave 120502 max 120502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120502 Ave neighs/atom = 60.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.269284885677, Press = 6.35240851502147 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8463.6737 -8463.6737 -8545.1569 -8545.1569 315.34845 315.34845 23833.893 23833.893 -3330.9141 -3330.9141 7000 -8463.817 -8463.817 -8549.2428 -8549.2428 330.60668 330.60668 23807.514 23807.514 -1696.1483 -1696.1483 Loop time of 10.2307 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.745 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7335 | 9.7335 | 9.7335 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 1.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3521 | 0.3521 | 0.3521 | 0.0 | 3.44 Other | | 0.01225 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120522 ave 120522 max 120522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120522 Ave neighs/atom = 60.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850968028689, Press = -25.6015113145848 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8463.817 -8463.817 -8549.2428 -8549.2428 330.60668 330.60668 23807.514 23807.514 -1696.1483 -1696.1483 8000 -8460.8295 -8460.8295 -8546.9855 -8546.9855 333.43267 333.43267 23784.22 23784.22 655.50465 655.50465 Loop time of 9.25431 on 1 procs for 1000 steps with 2000 atoms Performance: 9.336 ns/day, 2.571 hours/ns, 108.058 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5383 | 8.5383 | 8.5383 | 0.0 | 92.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 1.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.49044 | 0.49044 | 0.49044 | 0.0 | 5.30 Other | | 0.08187 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120558 ave 120558 max 120558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120558 Ave neighs/atom = 60.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.780902156564, Press = 6.30345120916794 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8460.8295 -8460.8295 -8546.9855 -8546.9855 333.43267 333.43267 23784.22 23784.22 655.50465 655.50465 9000 -8461.8777 -8461.8777 -8547.3493 -8547.3493 330.78407 330.78407 23776.46 23776.46 997.33708 997.33708 Loop time of 10.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 8.640 ns/day, 2.778 hours/ns, 99.997 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2143 | 9.2143 | 9.2143 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.153 | 0.153 | 0.153 | 0.0 | 1.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.53033 | 0.53033 | 0.53033 | 0.0 | 5.30 Other | | 0.1026 | | | 1.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120676 ave 120676 max 120676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120676 Ave neighs/atom = 60.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.109922225318, Press = 9.17199804686276 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8461.8777 -8461.8777 -8547.3493 -8547.3493 330.78407 330.78407 23776.46 23776.46 997.33708 997.33708 10000 -8460.7477 -8460.7477 -8545.4133 -8545.4133 327.6643484 309.40484 23763.955 23763.955 1316.9602 1316.9602 Loop time of 9.38254 on 1 procs for 1000 steps with 2000 atoms Performance: 9.209 ns/day, 2.606 hours/ns, 106.581 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9393 | 8.9393 | 8.9393 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092473 | 0.092473 | 0.092473 | 0.0 | 0.99 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.33913 | 0.33913 | 0.33913 | 0.0 | 3.61 Other | | 0.01162 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120698 ave 120698 max 120698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120698 Ave neighs/atom = 60.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.900961677546, Press = 5.59597073043999 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8470.7171 -8470.7171 -8550.6645 -8550.6645 309.40484 309.40484 23763.955 23763.955 1316.9602 1316.9602 11000 -8469.8893 -8469.8893 -8550.9963 -8550.9963 313.89251 313.89251 23788.274 23788.274 -556.27879 -556.27879 Loop time of 9.32067 on 1 procs for 1000 steps with 2000 atoms Performance: 9.270 ns/day, 2.589 hours/ns, 107.288 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9875 | 8.9875 | 8.9875 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052684 | 0.052684 | 0.052684 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21849 | 0.21849 | 0.21849 | 0.0 | 2.34 Other | | 0.06197 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120664 ave 120664 max 120664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120664 Ave neighs/atom = 60.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.878141835903, Press = 7.98526197888223 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8469.8893 -8469.8893 -8550.9963 -8550.9963 313.89251 313.89251 23788.274 23788.274 -556.27879 -556.27879 12000 -8472.7698 -8472.7698 -8554.0408 -8554.0408 314.5269 314.5269 23801.623 23801.623 -2218.2295 -2218.2295 Loop time of 9.55891 on 1 procs for 1000 steps with 2000 atoms Performance: 9.039 ns/day, 2.655 hours/ns, 104.614 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9061 | 8.9061 | 8.9061 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 1.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.47884 | 0.47884 | 0.47884 | 0.0 | 5 Other | | 0.03161 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120718 ave 120718 max 120718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120718 Ave neighs/atom = 60.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.924259467623, Press = 12.8318607216136 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8460.1609 -8460.1609 -8547.2181 -8547.2181 336.92018 336.92018 23786.554 23786.554 267.01784 267.01784 13000 -8460.4019 -8460.4019 -8547.0273 -8547.0273 335.24932 335.24932 23796.019 23796.019 -390.01467 -390.01467 Loop time of 9.28114 on 1 procs for 1000 steps with 2000 atoms Performance: 9.309 ns/day, 2.578 hours/ns, 107.745 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8389 | 8.8389 | 8.8389 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29897 | 0.29897 | 0.29897 | 0.0 | 3.22 Other | | 0.04172 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120652 ave 120652 max 120652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120652 Ave neighs/atom = 60.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.869242897066, Press = 7.52240455245184 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8460.4019 -8460.4019 -8547.0273 -8547.0273 335.24932 335.24932 23796.019 23796.019 -390.01467 -390.01467 14000 -8459.0426 -8459.0426 -8546.4114 -8546.4114 338.12624 338.12624 23812.501 23812.501 -1478.3072 -1478.3072 Loop time of 9.01057 on 1 procs for 1000 steps with 2000 atoms Performance: 9.589 ns/day, 2.503 hours/ns, 110.981 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4173 | 8.4173 | 8.4173 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 1.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.45912 | 0.45912 | 0.45912 | 0.0 | 5.10 Other | | 0.01153 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120676 ave 120676 max 120676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120676 Ave neighs/atom = 60.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.876141306005, Press = 6.41064209315792 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metalmetal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8468.7831 -8468.7831 -8553.0996 -8553.0996 326.31345 326.31345 23773.303 23773.303 248.36786 248.36786 15000 -8473.8178 -8473.8178 -8553.9778 -8553.9778 310.22778 310.22778 23805.843 23805.843 -2684.4851 -2684.4851 Loop time of 9.21336 on 1 procs for 1000 steps with 2000 atoms Performance: 9.378 ns/day, 2.559 hours/ns, 108.538 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7422 | 8.7422 | 8.7422 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082425 | 0.082425 | 0.082425 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34693 | 0.34693 | 0.34693 | 0.0 | 3.77 Other | | 0.04178 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120712 ave 120712 max 120712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120712 Ave neighs/atom = 60.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.771970595833, Press = 0.132842210505433 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8473.8178 -8473.8178 -8553.9778 -8553.9778 310.22778 310.22778 23805.843 23805.843 -2684.4851 -2684.4851 16000 -8470.8891 -8470.8891 -8552.3096 -8552.3096 315.10607 315.10607 23751.719 23751.719 2204.3508 2204.3508 Loop time of 9.56949 on 1 procs for 1000 steps with 2000 atoms Performance: 9.029 ns/day, 2.658 hours/ns, 104.499 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1307 | 9.1307 | 9.1307 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054852 | 0.054852 | 0.054852 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 3.84 Other | | 0.01648 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120476 ave 120476 max 120476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120476 Ave neighs/atom = 60.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.633998507912, Press = -7.07317994840349 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8470.8891 -8470.8891 -8552.3096 -8552.3096 315.10607 315.10607 23751.719 23751.719 2204.3508 2204.3508 17000 -8472.9011 -8472.9011 -8552.9718 -8552.9718 309.88184 309.88184 23742.886 23742.886 2597.5368 2597.5368 Loop time of 9.15117 on 1 procs for 1000 steps with 2000 atoms Performance: 9.441 ns/day, 2.542 hours/ns, 109.276 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4099 | 8.4099 | 8.4099 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24433 | 0.24433 | 0.24433 | 0.0 | 2.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.42795 | 0.42795 | 0.42795 | 0.0 | 4.68 Other | | 0.06894 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368869444957, Press = 6.772897805541 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8472.9011 -8472.9011 -8552.9718 -8552.9718 309.88184 309.88184 23742.886 23742.886 2597.5368 2597.5368 18000 -8471.5261 -8471.5261 -8550.8758 -8550.8758 307.09148 307.09148 23793.852 23793.852 -1051.2051 -1051.2051 Loop time of 9.11137 on 1 procs for 1000 steps with 2000 atoms Performance: 9.483 ns/day, 2.531 hours/ns, 109.753 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7067 | 8.7067 | 8.7067 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37063 | 0.37063 | 0.37063 | 0.0 | 4.07 Other | | 0.01163 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120838 ave 120838 max 120838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120838 Ave neighs/atom = 60.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264416303924, Press = 3.11344447984139 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8471.5261 -8471.5261 -8550.8758 -8550.8758 307.09148 307.09148 23793.852 23793.852 -1051.2051 -1051.2051 19000 -8468.1813 -8468.1813 -8552.9794 -8552.9794 328.17734 328.17734 23789.03 23789.03 -841.42962 -841.42962 Loop time of 8.89659 on 1 procs for 1000 steps with 2000 atoms Performance: 9.712 ns/day, 2.471 hours/ns, 112.403 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4952 | 8.4952 | 8.4952 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082125 | 0.082125 | 0.082125 | 0.0 | 0.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27781 | 0.27781 | 0.27781 | 0.0 | 3.12 Other | | 0.04142 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3245 ave 3245 max 3245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120530 ave 120530 max 120530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120530 Ave neighs/atom = 60.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.142821891646, Press = -1.21912650005653 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8468.1813 -8468.1813 -8552.9794 -8552.9794 328.17734 328.17734 23789.03 23789.03 -841.42962 -841.42962 20000 -8473.3772 -8473.3772 -8552.5515 -8552.5515 306.41287 306.41287 23765.518 23765.518 857.44979 857.44979 Loop time of 9.46634 on 1 procs for 1000 steps with 2000 atoms Performance: 9.127 ns/day, 2.630 hours/ns, 105.637 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9433 | 8.9433 | 8.9433 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084394 | 0.084394 | 0.084394 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33639 | 0.33639 | 0.33639 | 0.0 | 3.55 Other | | 0.1022 | | | 1.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120572 ave 120572 max 120572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120572 Ave neighs/atom = 60.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.140746209477, Press = 1.62570549260336 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8473.3772 -8473.3772 -8552.5515 -8552.5515 306.41287 306.41287 23765.518 23765.518 857.44979 857.44979 21000 -8468.7199 -8468.7199 -8552.0452 -8552.0452 322.47775 322.47775 23809.576 23809.576 -2405.4995 -2405.4995 Loop time of 9.19426 on 1 procs for 1000 steps with 2000 atoms Performance: 9.397 ns/day, 2.554 hours/ns, 108.763 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8283 | 8.8283 | 8.8283 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 1.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24149 | 0.24149 | 0.24149 | 0.0 | 2.63 Other | | 0.01182 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120718 ave 120718 max 120718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120718 Ave neighs/atom = 60.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173449794069, Press = 0.625457573534417 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8468.7199 -8468.7199 -8552.0452 -8552.0452 322.47775 322.47775 23809.576 23809.576 -2405.4995 -2405.4995 22000 -8472.8001 -8472.8001 -8552.0652 -8552.0652 306.76409 306.76409 23767.061 23767.061 1031.3275 1031.3275 Loop time of 8.76548 on 1 procs for 1000 steps with 2000 atoms Performance: 9.857 ns/day, 2.435 hours/ns, 114.084 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2355 | 8.2355 | 8.2355 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 1.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39006 | 0.39006 | 0.39006 | 0.0 | 4.45 Other | | 0.01159 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3275 ave 3275 max 3275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120528 ave 120528 max 120528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120528 Ave neighs/atom = 60.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189493808265, Press = -4.80962441400319 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8472.8001 -8472.8001 -8552.0652 -8552.0652 306.76409 306.76409 23767.061 23767.061 1031.3275 1031.3275 23000 -8470.5107 -8470.5107 -8552.8736 -8552.8736 318.75312 318.75312 23752.937 23752.937 2073.4521 2073.4521 Loop time of 8.60154 on 1 procs for 1000 steps with 2000 atoms Performance: 10.045 ns/day, 2.389 hours/ns, 116.258 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0593 | 8.0593 | 8.0593 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 1.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34772 | 0.34772 | 0.34772 | 0.0 | 4.04 Other | | 0.07159 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120704 ave 120704 max 120704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120704 Ave neighs/atom = 60.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262276363736, Press = 3.48636002611214 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8470.5107 -8470.5107 -8552.8736 -8552.8736 318.75312 318.75312 23752.937 23752.937 2073.4521 2073.4521 24000 -8470.7916 -8470.7916 -8552.0541 -8552.0541 314.49435 314.49435 23799.152 23799.152 -1648.3057 -1648.3057 Loop time of 8.54642 on 1 procs for 1000 steps with 2000 atoms Performance: 10.109 ns/day, 2.374 hours/ns, 117.008 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0788 | 8.0788 | 8.0788 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 1.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26951 | 0.26951 | 0.26951 | 0.0 | 3.15 Other | | 0.05599 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histog 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120710 ave 120710 max 120710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120710 Ave neighs/atom = 60.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950425870866, Press = 6.09457951009528 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8457.9523 -8457.9523 -8546.5899 -8546.5899 343.03666 343.03666 23783.329 23783.329 835.83028 835.83028 25000 -8461.0612 -8461.0612 -8546.2216 -8546.2216 329.57943 329.57943 23809.643 23809.643 -1360.6001 -1360.6001 Loop time of 8.56461 on 1 procs for 1000 steps with 2000 atoms Performance: 10.088 ns/day, 2.379 hours/ns, 116.759 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0289 | 8.0289 | 8.0289 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 1.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38261 | 0.38261 | 0.38261 | 0.0 | 4.47 Other | | 0.04136 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120582 ave 120582 max 120582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120582 Ave neighs/atom = 60.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085669783446, Press = 6.63853880321416 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8461.0612 -8461.0612 -8546.2216 -8546.2216 329.57943 329.57943 23809.643 23809.643 -1360.6001 -1360.6001 26000 -8460.2545 -8460.2545 -8546.6902 -8546.6902 334.51523 334.51523 23824.943 23824.943 -2603.4048 -2603.4048 Loop time of 8.77347 on 1 procs for 1000 steps with 2000 atoms Performance: 9.848 ns/day, 2.437 hours/ns, 113.980 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2348 | 8.2348 | 8.2348 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 1.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38371 | 0.38371 | 0.38371 | 0.0 | 4.37 Other | | 0.04197 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120606 ave 120606 max 120606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120606 Ave neighs/atom = 60.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045744484368, Press = 3.46473335330389 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8460.2545 -8460.2545 -8546.6902 -8546.6902 334.51523 334.51523 23824.943 23824.943 -2603.4048 -2603.4048 27000 -8462.0182 -8462.0182 -8548.6017 -8548.6017 335.08727 335.08727 23805.127 23805.127 -1324.6983 -1324.6983 Loop time of 8.63502 on 1 procs for 1000 steps with 2000 atoms Performance: 10.006 ns/day, 2.399 hours/ns, 115.807 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2452 | 8.2452 | 8.2452 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082211 | 0.082211 | 0.082211 | 0.0 | 0.95 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.2659 | 0.2659 | 0.2659 | 0.0 | 3.08 Other | | 0.04166 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120514 ave 120514 max 120514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120514 Ave neighs/atom = 60.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974781475947, Press = 1.11284432084764 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8462.0182 -8462.0182 -8548.6017 -8548.6017 335.08727 335.08727 23805.127 23805.127 -1324.6983 -1324.6983 28000 -8459.0616 -8459.0616 -8548.6675 -8548.6675 346.78442 346.78442 23800.63 23800.63 -884.08583 -884.08583 Loop time of 8.48146 on 1 procs for 1000 steps with 2000 atoms Performance: 10.187 ns/day, 2.356 hours/ns, 117.904 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0787 | 8.0787 | 8.0787 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053014 | 0.053014 | 0.053014 | 0.0 | 0.63 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2689 | 0.2689 | 0.2689 | 0.0 | 3.17 Other | | 0.08079 | | | 0.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120428 ave 120428 max 120428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120428 Ave neighs/atom = 60.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895782302807, Press = 0.376019545402053 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8459.0616 -8459.0616 -8548.6675 -8548.6675 346.78442 346.78442 23800.63 23800.63 -884.08583 -884.08583 29000 -8461.3279 -8461.3279 -8546.6919 -8546.6919 330.36759 330.36759 23794.542 23794.542 -53.216483 -53.216483 Loop time of 8.58336 on 1 procs for 1000 steps with 2000 atoms Performance: 10.066 ns/day, 2.384 hours/ns, 116.505 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9953 | 7.9953 | 7.9953 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14321 | 0.14321 | 0.14321 | 0.0 | 1.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32998 | 0.32998 | 0.32998 | 0.0 | 4.00 Other | | 0.07189 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120552 ave 120552 max 120552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120552 Ave neighs/atom = 60.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264541283154, Press = 1.38348256686353 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8470.2431 -8470.2431 -8551.2141 -8551.2141 313.3662 313.3662 23735.414 23735.414 3633.0031 3633.0031 30000 -8472.2291 -8472.2291 -8551.7452 -8551.7452 307.73558 307.73558 23784.947 23784.947 -564.05521 -564.05521 Loop time of 8.59598 on 1 procs for 1000 steps with 2000 atoms Performance: 10.051 ns/day, 2.388 hours/ns, 116.333 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2736 | 8.2736 | 8.2736 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052623 | 0.052623 | 0.052623 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25807 | 0.25807 | 0.25807 | 0.0 | 3.00 Other | | 0.01166 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120800 ave 120800 max 120800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120800 Ave neighs/atom = 60.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.270994240995, Press = 2.03452717474181 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8472.2291 -8472.2291 -8551.7452 -8551.7452 307.73558 307.73558 23784.947 23784.947 -564.05521 -564.05521 31000 -8467.3011 -8467.3011 -8548.4574 -8548.4574 314.08323 314.08323 23796.927 23796.927 -979.82631 -979.82631 Loop time of 8.71781 on 1 procs for 1000 steps with 2000 atoms Performance: 9.911 ns/day, 2.422 hours/ns, 114.708 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3029 | 8.3029 | 8.3029 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082703 | 0.082703 | 0.082703 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28038 | 0.28038 | 0.28038 | 0.0 | 3.22 Other | | 0.05184 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.344367844216, Press = -0.426866006057287 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8467.3011 -8467.3011 -8548.4574 -8548.4574 314.08323 314.08323 23796.927 23796.927 -979.82631 -979.82631 32000 -8471.0151 -8471.0151 -8551.9541 -8551.9541 313.24239 313.24239 23757.485 23757.485 1713.902 1713.902 Loop time of 9.36685 on 1 procs for 1000 steps with 2000 atoms Performance: 9.224 ns/day, 2.602 hours/ns, 106.759 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8974 | 8.8974 | 8.8974 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083721 | 0.083721 | 0.083721 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.37296 | 0.37296 | 0.37296 | 0.0 | 3.98 Other | | 0.01274 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120652 ave 120652 max 120652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120652 Ave neighs/atom = 60.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338859350153, Press = 0.234139892599263 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8471.0151 -8471.0151 -8551.9541 -8551.9541 313.24239 313.24239 23757.485 23757.485 1713.902 1713.902 33000 -8471.0932 -8471.0932 -8552.5802 -8552.5802 315.36294 315.36294 23783.132 23783.132 -426.03219 -426.03219 Loop time of 9.80605 on 1 procs for 1000 steps with 2000 atoms Performance: 8.811 ns/day, 2.724 hours/ns, 101.978 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4048 | 9.4048 | 9.4048 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054347 | 0.054347 | 0.054347 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 3.41 Other | | 0.01236 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120666 ave 120666 max 120666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120666 Ave neighs/atom = 60.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288164566443, Press = 2.31337695864456 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8471.0932 -8471.0932 -8552.5802 -8552.5802 315.36294 315.36294 23783.132 23783.132 -426.03219 -426.03219 34000 -8468.5201 -8468.5201 -8551.2601 -8551.2601 320.21229 320.21229 23815.157 23815.157 -2776.0919 -2776.0919 Loop time of 8.82866 on 1 procs for 1000 steps with 2000 atoms Performance: 9.786 ns/day, 2.452 hours/ns, 113.268 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.245 | 8.245 | 8.245 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 1.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40931 | 0.40931 | 0.40931 | 0.0 | 4.64 Other | | 0.05178 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120634 ave 120634 max 120634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120634 Ave neighs/atom = 60.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.21610495715, Press = -0.965515658255323 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8468.5201 -8468.5201 -8551.2601 -8551.2601 320.21229 320.21229 23815.157 23815.157 -2776.0919 -2776.0919 35000 -8473.781 -8473.781 -8555.0799 -8555.0799 314.63493 314.63493 23745.065 23745.065 2308.1236 2308.1236 Loop time of 9.37562 on 1 procs for 1000 steps with 2000 atoms Performance: 9.215 ns/day, 2.604 hours/ns, 106.660 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0219 | 9.0219 | 9.0219 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28959 | 0.28959 | 0.28959 | 0.0 | 3.09 Other | | 0.04176 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120424 ave 120424 max 120424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120424 Ave neighs/atom = 60.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189873780611, Press = -1.54118162268433 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8473.781 -8473.781 -8555.0799 -8555.0799 314.63493 314.63493 23745.065 23745.065 2308.1236 2308.1236 36000 -8469.9835 -8469.9835 -8551.925 -8551.925 317.12233 317.12233 23740.585 23740.585 3119.9581 3119.9581 Loop time of 8.73596 on 1 procs for 1000 steps with 2000 atoms Performance: 9.890 ns/day, 2.427 hours/ns, 114.469 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2336 | 8.2336 | 8.2336 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2024 | 0.2024 | 0.2024 | 0.0 | 2.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20833 | 0.20833 | 0.20833 | 0.0 | 2.38 Other | | 0.09162 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120768 ave 120768 max 120768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120768 Ave neighs/atom = 60.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.213379161842, Press = 3.56991472682382 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8469.9835 -8469.9835 -8551.925 -8551.925 317.12233 317.12233 23740.585 23740.585 3119.9581 3119.9581 37000 -8470.6849 -8470.6849 -8555.2585 -8555.2585 327.30874 327.30874 23802.541 23802.541 -2277.0755 -2277.0755 Loop time of 9.42489 on 1 procs for 1000 steps with 2000 atoms Performance: 9.167 ns/day, 2.618 hours/ns, 106.102 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8207 | 8.8207 | 8.8207 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083207 | 0.083207 | 0.083207 | 0.0 | 0.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44653 | 0.44653 | 0.44653 | 0.0 | 4.74 Other | | 0.07439 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.221710144522, Press = 0.596332884391501 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8470.6849 -8470.6849 -8555.2585 -8555.2585 327.30874 327.30874 23802.541 23802.541 -2277.0755 -2277.0755 38000 -8471.3502 -8471.3502 -8553.841 -8553.841 319.24797 319.24797 23775.122 23775.122 159.05274 159.05274 Loop time of 8.81592 on 1 procs for 1000 steps with 2000 atoms Performance: 9.800 ns/day, 2.449 hours/ns, 113.431 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0989 | 8.0989 | 8.0989 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 1.73 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.52264 | 0.52264 | 0.52264 | 0.0 | 5.93 Other | | 0.04175 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120574 ave 120574 max 120574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120574 Ave neighs/atom = 60.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.319298336087, Press = -0.490968632647482 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8471.3502 -8471.3502 -8553.841 -8553.841 319.24797 319.24797 23775.122 23775.122 159.05274 159.05274 39000 -8473.5173 -8473.5173 -8554.7216 -8554.7216 314.26908 314.26908 23753.522 23753.522 1615.5417 1615.5417 Loop time of 9.12943 on 1 procs for 1000 steps with 2000 atoms Performance: 9.464 ns/day, 2.536 hours/ns, 109.536 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6317 | 8.6317 | 8.6317 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054348 | 0.054348 | 0.054348 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34138 | 0.34138 | 0.34138 | 0.0 | 3.74 Other | | 0.1019 | | | 1.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120660 ave 120660 max 120660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120660 Ave neighs/atom = 60.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.323400349805, Press = 1.05667481605098 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8473.5173 -8473.5173 -8554.7216 -8554.7216 314.26908 314.26908 23753.522 23753.522 1615.5417 1615.5417 40000 -8469.38 -8469.38 -8549.882 -8549.882 311.55087 311.55087 23804.219 23804.219 -1712.1149 -1712.1149 Loop time of 9.37152 on 1 procs for 1000 steps with 2000 atoms Performance: 9.219 ns/day, 2.603 hours/ns, 106.706 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7527 | 8.7527 | 8.7527 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083865 | 0.083865 | 0.083865 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40683 | 0.40683 | 0.40683 | 0.0 | 4.34 Other | | 0.1281 | | | 1.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120646 ave 120646 max 120646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120646 Ave neighs/atom = 60.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.315024446352, Press = 1.88079873362983 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8469.38 -8469.38 -8549.882 -8549.882 311.55087 311.55087 23804.219 23804.219 -1712.1149 -1712.1149 41000 -8472.5288 -8472.5288 -8551.2634 -8551.2634 304.71088 304.71088 23810.239 23810.239 -2535.193 -2535.193 Loop time of 9.36469 on 1 procs for 1000 steps with 2000 atoms Performance: 9.226 ns/day, 2.601 hours/ns, 106.784 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9111 | 8.9111 | 8.9111 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082162 | 0.082162 | 0.082162 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32965 | 0.32965 | 0.32965 | 0.0 | 3.52 Other | | 0.0417 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120644 ave 120644 max 120644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120644 Ave neighs/atom = 60.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277558600184, Press = -3.04364414302077 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8472.5288 -8472.5288 -8551.2634 -8551.2634 304.71088 304.71088 23810.239 23810.239 -2535.193 -2535.193 42000 -8469.0926 -8469.0926 -8552.8962 -8552.8962 324.32858 324.32858 23746.141 23746.141 2551.2615 2551.2615 Loop time of 9.24938 on 1 procs for 1000 steps with 2000 atoms Performance: 9.341 ns/day, 2.569 hours/ns, 108.115 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6582 | 8.6582 | 8.6582 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052041 | 0.052041 | 0.052041 | 0.0 | 0.56 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.49759 | 0.49759 | 0.49759 | 0.0 | 5.38 Other | | 0.04145 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120562 ave 120562 max 120562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120562 Ave neighs/atom = 60.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.276338067739, Press = 0.639075532832057 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8469.0926 -8469.0926 -8552.8962 -8552.8962 324.32858 324.32858 23746.141 23746.141 2551.2615 2551.2615 43000 -8468.528 -8468.528 -8550.188 -8550.188 316.03282 316.03282 23787.051 23787.051 -250.02135 -250.02135 Loop time of 9.33201 on 1 procs for 1000 steps with 2000 atoms Performance: 9.258 ns/day, 2.592 hours/ns, 107.158 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5401 | 8.5401 | 8.5401 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 1.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.55799 | 0.55799 | 0.55799 | 0.0 | 5.98 Other | | 0.0816 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120720 ave 120720 max 120720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120720 Ave neighs/atom = 60.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.272308764183, Press = 2.3594197044065 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8468.528 -8468.528 -85 -8501.4964 -8568.2561 -8568.2561 258.36702 258.36702 23723.827 23723.827 1079.1419 1079.1419 44000 -8501.0899 -8501.0899 -8567.647 -8567.647 257.58269 257.58269 23720.786 23720.786 1446.5333 1446.5333 Loop time of 9.25629 on 1 procs for 1000 steps with 2000 atoms Performance: 9.334 ns/day, 2.571 hours/ns, 108.035 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6145 | 8.6145 | 8.6145 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082406 | 0.082406 | 0.082406 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.51765 | 0.51765 | 0.51765 | 0.0 | 5.59 Other | | 0.04168 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120754 ave 120754 max 120754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120754 Ave neighs/atom = 60.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177772868482, Press = -0.689543734957729 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8501.0899 -8501.0899 -8567.647 -8567.647 257.58269 257.58269 23720.786 23720.786 1446.5333 1446.5333 45000 -8504.1569 -8504.1569 -8569.6628 -8569.6628 253.51467 253.51467 23688.121 23688.121 3631.2829 3631.2829 Loop time of 9.13645 on 1 procs for 1000 steps with 2000 atoms Performance: 9.457 ns/day, 2.538 hours/ns, 109.452 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7321 | 8.7321 | 8.7321 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36998 | 0.36998 | 0.36998 | 0.0 | 4.05 Other | | 0.01184 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120792 ave 120792 max 120792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120792 Ave neighs/atom = 60.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189788962248, Press = -0.570872003124808 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8504.1569 -8504.1569 -8569.6628 -8569.6628 253.51467 253.51467 23688.121 23688.121 3631.2829 3631.2829 46000 -8501.9011 -8501.9011 -8566.5507 -8566.5507 250.20053 250.20053 23684.287 23684.287 4352.8738 4352.8738 Loop time of 8.5533 on 1 procs for 1000 steps with 2000 atoms Performance: 10.101 ns/day, 2.376 hours/ns, 116.914 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1197 | 8.1197 | 8.1197 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.36907 | 0.36907 | 0.36907 | 0.0 | 4.31 Other | | 0.01158 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120858 ave 120858 max 120858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120858 Ave neighs/atom = 60.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170014981487, Press = -0.559917978267074 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8501.9011 -8501.9011 -8566.5507 -8566.5507 250.20053 250.20053 23684.287 23684.287 4352.8738 4352.8738 47000 -8505.7104 -8505.7104 -8569.198 -8569.198 245.70347 245.70347 23696.551 23696.551 2963.8155 2963.8155 Loop time of 8.21706 on 1 procs for 1000 steps with 2000 atoms Performance: 10.515 ns/day, 2.283 hours/ns, 121.698 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8483 | 7.8483 | 7.8483 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 1.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24339 | 0.24339 | 0.24339 | 0.0 | 2.96 Other | | 0.01215 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120938 ave 120938 max 120938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120938 Ave neighs/atom = 60.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.103610432499, Press = -0.588517359680459 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8505.7104 -8505.7104 -8569.198 -8569.198 245.70347 245.70347 23696.551 23696.551 2963.8155 2963.8155 48000 -8501.7955 -8501.7955 -8567.8175 -8567.8175 255.51206 255.51206 23709.417 23709.417 2207.8846 2207.8846 Loop time of 8.75308 on 1 procs for 1000 steps with 2000 atoms Performance: 9.871 ns/day, 2.431 hours/ns, 114.246 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4139 | 8.4139 | 8.4139 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30207 | 0.30207 | 0.30207 | 0.0 | 3.45 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120836 ave 120836 max 120836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120836 Ave neighs/atom = 60.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087348293636, Press = -0.745842134072816 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8501.7955 -8501.7955 -8567.8175 -8567.8175 255.51206 255.51206 23709.417 23709.417 2207.8846 2207.8846 49000 -8504.3202 -8504.3202 -8569.2167 -8569.2167 251.15588 251.15588 23715.443 23715.443 1489.4816 1489.4816 Loop time of 8.41177 on 1 procs for 1000 steps with 2000 atoms Performance: 10.271 ns/day, 2.337 hours/ns, 118.881 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0007 | 8.0007 | 8.0007 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14262 | 0.14262 | 0.14262 | 0.0 | 1.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25654 | 0.25654 | 0.25654 | 0.0 | 3.05 Other | | 0.01189 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120776 ave 120776 max 120776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120776 Ave neighs/atom = 60.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055741253476, Press = -0.637604183418823 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8504.3202 -8504.3202 -8569.2167 -8569.2167 251.15588 251.15588 23715.443 23715.443 1489.4816 1489.4816 50000 -8501.4202 -8501.4202 -8566.8734 -8566.8734 253.31047 253.31047 23726.789 23726.789 864.74397 864.74397 Loop time of 7.81891 on 1 procs for 1000 steps with 2000 atoms Performance: 11.050 ns/day, 2.172 hours/ns, 127.895 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1728 | 7.1728 | 7.1728 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 1.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.44075 | 0.44075 | 0.44075 | 0.0 | 5.64 Other | | 0.09032 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.049286424723, Press = -0.891453891613068 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8501.4202 -8501.4202 -8566.8734 -8566.8734 253.31047 253.31047 23726.789 23726.789 864.74397 864.74397 51000 -8502.6516 -8502.6516 -8568.5948 -8568.5948 255.20695 255.20695 23722.451 23722.451 1053.5473 1053.5473 Loop time of 8.69888 on 1 procs for 1000 steps with 2000 atoms Performance: 9.932 ns/day, 2.416 hours/ns, 114.957 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2454 | 8.2454 | 8.2454 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 1.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2392 | 0.2392 | 0.2392 | 0.0 | 2.75 Other | | 0.1017 | | | 1.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120742 ave 120742 max 120742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120742 Ave neighs/atom = 60.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.050583651998, Press = -0.975801402058635 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8502.6516 -8502.6516 -8568.5948 -8568.5948 255.20695 255.20695 23722.451 23722.451 1053.5473 1053.5473 52000 -8498.8307 -8498.8307 -8568.0288 -8568.0288 267.80395 267.80395 23707.77 23707.77 2481.7232 2481.7232 Loop time of 8.04776 on 1 procs for 1000 steps with 2000 atoms Performance: 10.736 ns/day, 2.235 hours/ns, 124.258 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7348 | 7.7348 | 7.7348 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072904 | 0.072904 | 0.072904 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19825 | 0.19825 | 0.19825 | 0.0 | 2.46 Other | | 0.04181 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120756 ave 120756 max 120756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120756 Ave neighs/atom = 60.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.093459690795, Press = -1.14435806477352 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8498.8307 -8498.8307 -8568.0288 -8568.0288 267.80395 267.80395 23707.77 23707.77 2481.7232 2481.7232 53000 -8501.125 -8501.125 -8566.648 -8566.648 253.58059 253.58059 23688.613 23688.613 4194.8293 4194.8293 Loop time of 8.78268 on 1 procs for 1000 steps with 2000 atoms Performance: 9.838 ns/day, 2.440 hours/ns, 113.860 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2489 | 8.2489 | 8.2489 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 1.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.31943 | 0.31943 | 0.31943 | 0.0 | 3.64 Other | | 0.07196 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120800 ave 120800 max 120800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120800 Ave neighs/atom = 60.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.093404559401, Press = -1.23614318580784 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8501.125 -8501.125 -8566.648 -8566.648 253.58059 253.58059 23688.613 23688.613 4194.8293 4194.8293 54000 -8504.4277 -8504.4277 -8568.6138 -8568.6138 248.40689 248.40689 23713.711 23713.711 1666.8089 1666.8089 Loop time of 9.43717 on 1 procs for 1000 steps with 2000 atoms Performance: 9.155 ns/day, 2.621 hours/ns, 105.964 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.914 | 8.914 | 8.914 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072053 | 0.072053 | 0.072053 | 0.0 | 0.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.36926 | 0.36926 | 0.36926 | 0.0 | 3.91 Other | | 0.08172 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120846 ave 120846 max 120846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120846 Ave neighs/atom = 60.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068603591511, Press = -0.843916433263285 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8504.4277 -8504.4277 -8568.6138 -8568.6138 248.40689 248.40689 23713.711 23713.711 1666.8089 1666.8089 55000 -8501.4737 -8501.4737 -8567.4988 -8567.4988 255.52378 255.52378 23720.661 23720.661 1449.7166 1449.7166 Loop time of 9.17718 on 1 procs for 1000 steps with 2000 atoms Performance: 9.415 ns/day, 2.549 hours/ns, 108.966 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.553 | 8.553 | 8.553 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 1.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45922 | 0.45922 | 0.45922 | 0.0 | 5.00 Other | | 0.05187 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120778 ave 120778 max 120778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120778 Ave neighs/atom = 60.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.024058497108, Press = -0.668976826969982 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8501.4737 -8501.4737 -8567.4988 -8567.4988 255.52378 255.52378 23720.661 23720.661 1449.7166 1449.7166 56000 -8504.8289 -8504.8289 -8569.0967 -8569.0967 248.72281 248.72281 23716.249 23716.249 1492.4543 1492.4543 Loop time of 9.00256 on 1 procs for 1000 steps with 2000 atoms Performance: 9.597 ns/day, 2.501 hours/ns, 111.080 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2701 | 8.2701 | 8.2701 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1825 | 0.1825 | 0.1825 | 0.0 | 2.03 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.47788 | 0.47788 | 0.47788 | 0.0 | 5.31 Other | | 0.07201 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996808186197, Press = -0.612303774901748 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8504.8289 -8504.8289 -8569.0967 -8569.0967 248.72281 248.72281 23716.249 23716.249 1492.4543 1492.4543 57000 -8502.5745 -8502.5745 -8567.4587 -8567.4587 251.10858 251.10858 23711.019 23711.019 2249.5379 2249.5379 Loop time of 10.1739 on 1 procs for 1000 steps with 2000 atoms Performance: 8.492 ns/day, 2.826 hours/ns, 98.290 timesteps/s 22.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7765 | 9.7765 | 9.7765 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36169 | 0.36169 | 0.36169 | 0.0 | 3.56 Other | | 0.01245 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120708 ave 120708 max 120708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120708 Ave neighs/atom = 60.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.995685287419, Press = -0.532705312249967 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8502.5745 -8502.5745 -8567.4587 -8567.4587 251.10858 251.10858 23711.019 23711.019 2249.5379 2249.5379 58000 -8500.7645 -8500.7645 -8566.6326 -8566.6326 254.91627 254.91627 23709.559 23709.559 2492.1844 2492.1844 Loop time of 9.46416 on 1 procs for 1000 steps with 2000 atoms Performance: 9.129 ns/day, 2.629 hours/ns, 105.662 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8302 | 8.8302 | 8.8302 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17551 | 0.17551 | 0.17551 | 0.0 | 1.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41593 | 0.41593 | 4.02 Other | | 0.07327 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120612 ave 120612 max 120612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120612 Ave neighs/atom = 60.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011985250211, Press = 1.45614586555896 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8482.3713 -8482.3713 -8558.5211 -8558.5211 294.70781 294.70781 23775.312 23775.312 -1072.1221 -1072.1221 59000 -8477.7727 -8477.7727 -8555.2317 -8555.2317 299.77441 299.77441 23750.209 23750.209 1484.5183 1484.5183 Loop time of 9.65712 on 1 procs for 1000 steps with 2000 atoms Performance: 8.947 ns/day, 2.683 hours/ns, 103.551 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8357 | 8.8357 | 8.8357 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1747 | 0.1747 | 0.1747 | 0.0 | 1.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.57424 | 0.57424 | 0.57424 | 0.0 | 5.95 Other | | 0.07241 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120586 ave 120586 max 120586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120586 Ave neighs/atom = 60.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.052839628112, Press = -1.09911703175151 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8477.7727 -8477.7727 -8555.2317 -8555.2317 299.77441 299.77441 23750.209 23750.209 1484.5183 1484.5183 60000 -8481.8564 -8481.8564 -8556.6883 -8556.6883 289.60757 289.60757 23780.939 23780.939 -1192.7988 -1192.7988 Loop time of 9.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 9.547 ns/day, 2.514 hours/ns, 110.503 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4735 | 8.4735 | 8.4735 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052105 | 0.052105 | 0.052105 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.47047 | 0.47047 | 0.47047 | 0.0 | 5.20 Other | | 0.05342 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120794 ave 120794 max 120794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120794 Ave neighs/atom = 60.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069827456175, Press = 1.22365099362057 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe v_V_metal Press v_P_metal 60000 -8493.3467 -8493.3467 -8565.5157 -8565.5157 279.30166 279.30166 23738.616 23738.616 570.09088 570.09088 61000 -8491.9596 -8491.9596 -8562.98 -8562.98 274.85635 274.85635 23746.579 23746.579 407.5158 407.5158 Loop time of 8.75062 on 1 procs for 1000 steps with 2000 atoms Performance: 9.874 ns/day, 2.431 hours/ns, 114.278 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2363 | 8.2363 | 8.2363 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052598 | 0.052598 | 0.052598 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.44982 | 0.44982 | 0.44982 | 0.0 | 5.14 Other | | 0.0119 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120624 ave 120624 max 120624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120624 Ave neighs/atom = 60.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.787710193149, Press = 0.238473697237982 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8491.9596 -8491.9596 -8562.98 -8562.98 274.85635 274.85635 23746.579 23746.579 407.5158 407.5158 62000 -8491.5649 -8491.5649 -8561.6109 -8561.6109 271.0853 271.0853 23772.357 23772.357 -1705.9183 -1705.9183 Loop time of 8.66598 on 1 procs for 1000 steps with 2000 atoms Performance: 9.970 ns/day, 2.407 hours/ns, 115.394 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1831 | 8.1831 | 8.1831 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082687 | 0.082687 | 0.082687 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35836 | 0.35836 | 0.35836 | 0.0 | 4.14 Other | | 0.04179 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120756 ave 120756 max 120756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120756 Ave neighs/atom = 60.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.7474680819, Press = 0.395997121206858 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8491.5649 -8491.5649 -8561.6109 -8561.6109 271.0853 271.0853 23772.357 23772.357 -1705.9183 -1705.9183 63000 -8492.7084 -8492.7084 -8561.9764 -8561.9764 268.07446 268.07446 23765.555 23765.555 -1197.5255 -1197.5255 Loop time of 8.50685 on 1 procs for 1000 steps with 2000 atoms Performance: 10.157 ns/day, 2.363 hours/ns, 117.552 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0239 | 8.0239 | 8.0239 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 1.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23909 | 0.23909 | 0.23909 | 0.0 | 2.81 Other | | 0.1017 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120518 ave 120518 max 120518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120518 Ave neighs/atom = 60.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764454392143, Press = 1.88901269241464 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8492.7084 -8492.7084 -8561.9764 -8561.9764 268.07446 268.07446 23765.555 23765.555 -1197.5255 -1197.5255 64000 -8488.6196 -8488.6196 -8560.2207 -8560.2207 277.10364 277.10364 23715.995 23715.995 3377.7125 3377.7125 Loop time of 8.41793 on 1 procs for 1000 steps with 2000 atoms Performance: 10.264 ns/day, 2.338 hours/ns, 118.794 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1325 | 8.1325 | 8.1325 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053435 | 0.053435 | 0.053435 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22022 | 0.22022 | 0.22022 | 0.0 | 2.62 Other | | 0.01171 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120650 ave 120650 max 120650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120650 Ave neighs/atom = 60.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803960569999, Press = 1.48738405198084 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8488.6196 -8488.6196 -8560.2207 -8560.2207 277.10364 277.10364 23715.995 23715.995 3377.7125 3377.7125 65000 -8493.2482 -8493.2482 -8562.9154 -8562.9154 269.61918 269.61918 23737.786 23737.786 1014.2163 1014.2163 Loop time of 8.75572 on 1 procs for 1000 steps with 2000 atoms Performance: 9.868 ns/day, 2.432 hours/ns, 114.211 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1507 | 8.1507 | 8.1507 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 1.30 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.41951 | 0.41951 | 0.41951 | 0.0 | 4.79 Other | | 0.07188 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120858 ave 120858 max 120858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120858 Ave neighs/atom = 60.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833481215189, Press = 0.144933839442252 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8493.2482 -8493.2482 -8562.9154 -8562.9154 269.61918 269.61918 23737.786 23737.786 1014.2163 1014.2163 66000 -8495.264 -8495.264 -8565.4868 -8565.4868 271.76928 271.76928 23755.925 23755.925 -841.99723 -841.99723 Loop time of 7.98069 on 1 procs for 1000 steps with 2000 atoms Performance: 10.826 ns/day, 2.217 hours/ns, 125.302 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4129 | 7.4129 | 7.4129 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073354 | 0.073354 | 0.073354 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4324 | 0.4324 | 0.4324 | 0.0 | 5.42 Other | | 0.06201 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120642 ave 120642 max 120642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120642 Ave neighs/atom = 60.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839648357486, Press = 0.376217003535353 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8495.264 -8495.264 -8565.4868 -8565.4868 271.76928 271.76928 23755.925 23755.925 -841.99723 -841.99723 67000 -8491.4072 -8491.4072 -8561.5173 -8561.5173 271.33349 271.33349 23760.078 23760.078 -613.50093 -613.50093 Loop time of 7.57357 on 1 procs for 1000 steps with 2000 atoms Performance: 11.408 ns/day, 2.104 hours/ns, 132.038 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2599 | 7.2599 | 7.2599 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072796 | 0.072796 | 0.072796 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20826 | 0.20826 | 0.20826 | 0.0 | 2.75 Other | | 0.03255 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 60.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80786717888, Press = 1.22396204780182 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8491.4072 -8491.4072 -8561.5173 -8561.5173 271.33349 271.33349 23760.078 23760.078 -613.50093 -613.50093 68000 -8492.6643 -8492.6643 -8563.8111 -8563.8111 275.34536 275.34536 23730.66 23730.66 1452.0455 1452.0455 Loop time of 8.0593 on 1 procs for 1000 steps with 2000 atoms Performance: 10.721 ns/day, 2.239 hours/ns, 124.080 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5246 | 7.5246 | 7.5246 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04506 | 0.04506 | 0.04506 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47752 | 0.47752 | 0.47752 | 0.0 | 5.93 Other | | 0.01205 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120562 ave 120562 max 120562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120562 Ave neighs/atom = 60.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82171278693, Press = 0.929310378413449 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8492.6643 -8492.6643 -8563.8111 -8563.8111 275.34536 275.34536 23730.66 23730.66 1452.0455 1452.0455 69000 -8490.8321 -8490.8321 -8563.5279 -8563.5279 281.34016 281.34016 23728.201 23728.201 1876.256 1876.256 Loop time of 8.29717 on 1 procs for 1000 steps with 2000 atoms Performance: 10.413 ns/day, 2.305 hours/ns, 120.523 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7927 | 7.7927 | 7.7927 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21546 | 0.21546 | 0.21546 | 0.0 | 2.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27607 | 0.27607 | 0.27607 | 0.0 | 3.33 Other | | 0.0129 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120820 ave 120820 max 120820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120820 Ave neighs/atom = 60.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823384516294, Press = -1.02633276486842 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8490.8321 -8490.8321 -8563.5279 -8563.5279 281.34016 281.34016 23728.201 23728.201 1876.256 1876.256 70000 -8493.5679 -8493.5679 -8562.5533 -8562.5533 266.98077 266.98077 23796.008 23796.008 -3622.167 -3622.167 Loop time of 7.63282 on 1 procs for 1000 steps with 2000 atoms Performance: 11.320 ns/day, 2.120 hours/ns, 131.013 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1711 | 7.1711 | 7.1711 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 1.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29526 | 0.29526 | 0.29526 | 0.0 | 3.87 Other | | 0.05269 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120786 ave 120786 max 120786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120786 Ave neighs/atom = 60.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826925472287, Press = 0.120990433685311 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8493.5679 -8493.5679 -8562.5533 -8562.5533 266.98077 266.98077 23796.008 23796.008 -3622.167 -3622.167 71000 -8490.8588 -8490.8588 -8562.4141 -8562.4141 276.92634 276.92634 23761.602 23761.602 -748.9922 -748.9922 Loop time of 7.41556 on 1 procs for 1000 steps with 2000 atoms Performance: 11.651 ns/day, 2.060 hours/ns, 134.852 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1016 | 7.1016 | 7.1016 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042508 | 0.042508 | 0.042508 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 3.10 Other | | 0.04193 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3239 ave 3239 max 3239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120464 ave 120464 max 120464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120464 Ave neighs/atom = 60.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861837303239, Press = 1.43832057121436 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8490.8588 -8490.8588 -8562.4141 -8562.4141 276.92634 276.92634 23761.602 23761.602 -748.9922 -748.9922 72000 -8493.6 -8493.6 -8561.3931 -8561.3931 262.36644 262.36644 23723.116 23723.116 2317.093 2317.093 Loop time of 7.05626 on 1 procs for 1000 steps with 2000 atoms Performance: 12.244 ns/day, 1.960 hours/ns, 141.718 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6437 | 6.6437 | 6.6437 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068444 | 0.068444 | 0.068444 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30175 | 0.30175 | 0.30175 | 0.0 | 4.28 Other | | 0.04235 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120628 ave 120628 max 120628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120628 Ave neighs/atom = 60.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868957040595, Press = 0.924329676123962 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8493.6 -8493.6 -8561.3931 -8561.3931 262.36644 262.36644 23723.116 23723.116 2317.093 2317.093 73000 -8491.0878 -8491.0878 -8562.2948 -8562.2948 275.57846 275.57846 23740.835 23740.835 839.02612 839.02612 Loop time of 7.57696 on 1 procs for 1000 steps with 2000 atoms Performance: 11.403 ns/day, 2.105 hours/ns, 131.979 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.048 | 7.048 | 7.048 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 1.37 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.37324 | 0.37324 | 0.37324 | 0.0 | 4.93 Other | | 0.05223 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120836 ave 120836 max 120836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120836 Ave neighs/atom = 60.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851614826187, Press = -0.0675929293722718 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8491.0878 -8491.0878 -8562.2948 -8562.2948 275.57846 275.57846 23740.835 23740.835 839.02612 839.02612 74000 -8493.5449 -8493.5449 -8563.194 -8563.194 269.54904 269.54904 23790.829 23790.829 -3335.8785 -3335.8785 Loop time of 7.31296 on 1 procs for 1000 steps with 2000 atoms Performance: 11.815 ns/day, 2.031 hours/ns, 136.744 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9494 | 6.9494 | 6.9494 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042386 | 0.042386 | 0.042386 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2794 | 0.2794 | 0.2794 | 0.0 | 3.82 Other | | 0.04176 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823237252821, Press = 0.111124807150403 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8493.5449 -8493.5449 -8563.194 -8563.194 269.54904 269.54904 23790.829 23790.829 -3335.8785 -3335.8785 75000 -8493.3048 -8493.3048 -8563.0107 -8563.0107 269.76886 269.76886 23769.067 23769.067 -1550.6805 -1550.6805 Loop time of 7.26775 on 1 procs for 1000 steps with 2000 atoms Performance: 11.888 ns/day, 2.019 hours/ns, 137.594 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8945 | 6.8945 | 6.8945 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062464 | 0.062464 | 0.062464 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2989 | 0.2989 | 0.2989 | 0.0 | 4.11 Other | | 0.01183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120514 ave 120514 max 120514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120514 Ave neighs/atom = 60.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838658532108, Press = 1.96498020501893 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8493.3048 -8493.3048 -8563.0107 -8563.0107 269.76886 269.76886 23769.067 23769.067 -1550.6805 -1550.6805 76000 -8489.1551 -8489.1551 -8559.8551 -8559.8551 273.61648 273.61648 23732.984 23732.984 1935.1572 1935.1572 Loop time of 7.29715 on 1 procs for 1000 steps with 2000 atoms Performance: 11.840 ns/day, 2.027 hours/ns, 137.040 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9514 | 6.9514 | 6.9514 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.30 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31225 | 0.31225 | 0.31225 | 0.0 | 4.28 Other | | 0.01179 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120544 ave 120544 max 120544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120544 Ave neighs/atom = 60.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871496700458, Press = 1.23004955273967 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8489.1551 -8489.1551 -8559.8551 -8559.8551 273.61648 273.61648 23732.984 23732.984 1935.1572 1935.1572 77000 -8491.2594 -8491.2594 -8561.1602 -8561.1602 270.52361 270.52361 23743.795 23743.795 723.41348 723.41348 Loop time of 6.95627 on 1 procs for 1000 steps with 2000 atoms Performance: 12.420 ns/day, 1.932 hours/ns, 143.755 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4844 | 6.4844 | 6.4844 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092438 | 0.092438 | 0.092438 | 0.0 | 1.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.33846 | 0.33846 | 0.33846 | 0.0 | 4.87 Other | | 0.04092 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120846 ave 120846 max 120846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120846 Ave neighs/atom = 60.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89193211797, Press = 0.448432853975423 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8491.2594 -8491.2594 -8561.1602 -8561.1602 270.52361 270.52361 23743.795 23743.795 723.41348 723.41348 78000 -8491.7808 -8491.7808 -8563.4776 -8563.4776 277.47404 277.47404 23760.228 23760.228 -799.57881 -799.57881 Loop time of 7.45844 on 1 procs for 1000 steps with 2000 atoms Performance: 11.584 ns/day, 2.072 hours/ns, 134.076 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0957 | 7.0957 | 7.0957 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27889 | 0.27889 | 0.27889 | 0.0 | 3.74 Other | | 0.05183 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120672 ave 120672 max 120672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120672 Ave neighs/atom = 60.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912920869536, Press = 0.629406520716958 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8491.7808 -8491.7808 -8563.4776 -8563.4776 277.47404 277.47404 23760.228 23760.228 -799.57881 -799.57881 79000 -8494.9538 -8494.9538 -8564.4856 -8564.4856 269.09526 269.09526 23745.565 23745.565 55.32427 55.32427 Loop time of 6.96781 on 1 procs for 1000 steps with 2000 atoms Performance: 12.400 ns/day, 1.936 hours/ns, 143.517 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6658 | 6.6658 | 6.6658 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042249 | 0.042249 | 0.042249 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22818 | 0.22818 | 0.22818 | 0.0 | 3.27 Other | | 0.03159 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 60.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886206426496, Press = 1.15824993522439 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8494.9538 -8494.9538 -8564.4856 -8564.4856 269.09526 269.09526 23745.565 23745.565 55.32427 55.32427 80000 -8491.8774 -8491.8774 -8560.7559 -8560.7559 266.56707 266.56707 23728.959 23728.959 2131.8227 2131.8227 Loop time of 6.98847 on 1 procs for 1000 steps with 2000 atoms Performance: 12.363 ns/day, 1.941 hours/ns, 143.093 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7436 | 6.7436 | 6.7436 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043447 | 0.043447 | 0.043447 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15951 | 0.15951 | 0.15951 | 0.0 | 2.28 Other | | 0.04186 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120620 ave 120620 max 120620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120620 Ave neighs/atom = 60.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876228627793, Press = 0.399398100105614 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8491.8774 -8491.8774 -8560.7559 -8560.7559 266.56707 266.56707 23728.959 23728.959 2131.8227 2131.8227 81000 -8494.0862 -8494.0862 -8562.7797 -8562.7797 265.85093 265.85093 23762.984 23762.984 -1060.439 -1060.439 Loop time of 6.84193 on 1 procs for 1000 steps with 2000 atoms Performance: 12.628 ns/day, 1.901 hours/ns, 146.158 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5119 | 6.5119 | 6.5119 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074066 | 0.074066 | 0.074066 | 0.0 | 1.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17377 | 0.17377 | 0.17377 | 0.0 | 2.54 Other | | 0.08218 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120800 ave 120800 max 120800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120800 Ave neighs/atom = 60.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84107898997, Press = 0.0752187535860788 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8494.0862 -8494.0862 -8562.7797 -8562.7797 265.85093 265.85093 23762.984 23762.984 -1060.439 -1060.439 82000 -8493.4796 -8493.4796 -8563.3437 -8563.3437 270.38154 270.38154 23782.957 23782.957 -2600.4952 -2600.4952 Loop time of 7.08268 on 1 procs for 1000 steps with 2000 atoms Performance: 12.199 ns/day, 1.967 hours/ns, 141.189 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8021 | 6.8021 | 6.8021 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035077 | 0.035077 | 0.035077 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21373 | 0.21373 | 0.21373 | 0.0 | 3.02 Other | | 0.03178 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120552 ave 120552 max 120552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120552 Ave neighs/atom = 60.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845888418754, Press = 1.00223363204335 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8493.4796 -8493.4796 -8563.3437 -8563.3437 270.38154 270.38154 23782.957 23782.957 -2600.4952 -2600.4952 83000 -8490.0907 -8490.0907 -8562.1171 -8562.1171 278.74956 278.74956 23730.597 23730.597 1945.7294 1945.7294 Loop time of 7.38946 on 1 procs for 1000 steps with 2000 atoms Performance: 11.692 ns/day, 2.053 hours/ns, 135.328 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8154 | 6.8154 | 6.8154 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20772 | 0.20772 | 0.20772 | 0.0 | 2.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27942 | 0.27942 | 0.27942 | 0.0 | 3.78 Other | | 0.08692 | | | 1.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120508 ave 120508 max 120508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120508 Ave neighs/atom = 60.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876210268908, Press = 1.50059295153801 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8490.0907 -8490.0907 -8562.1171 -8562.1171 278.74956 278.74956 23730.597 23730.597 1945.7294 1945.7294 84000 -8491.7659 -8491.7659 -8562.5541 -8562.5541 273.95772 273.95772 23725.281 23725.281 2182.1641 2182.1641 Loop time of 7.96934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.842 ns/day, 2.214 hours/ns, 125.481 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3845 | 7.3845 | 7.3845 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 1.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39625 | 0.39625 | 0.39625 | 0.0 | 4.97 Other | | 0.04396 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886080998617, Press = 0.0413684216119287 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8491.7659 -8491.7659 -8562.5541 -8562.5541 273.95772 273.95772 23725.281 23725.281 2182.1641 2182.1641 85000 -8491.3149 -8491.3149 -8561.932 -8561.932 273.29528 273.29528 23782.239 23782.239 -2334.0428 -2334.0428 Loop time of 8.38934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.299 ns/day, 2.330 hours/ns, 119.199 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7632 | 7.7632 | 7.7632 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 1.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.43638 | 0.43638 | 0.43638 | 0.0 | 5.20 Other | | 0.0739 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120820 ave 120820 max 120820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120820 Ave neighs/atom = 60.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911853334606, Press = 0.0119683583714822 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8491.3149 -8491.3149 -8561.932 -8561.932 273.29528 273.29528 23782.239 23782.239 -2334.0428 -2334.0428 86000 -8493.1773 -8493.1773 -8563.4084 -8563.4084 271.80155 271.80155 23768.976 23768.976 -1508.074 -1508.074 Loop time of 7.25299 on 1 procs for 1000 steps with 2000 atoms Performance: 11.912 ns/day, 2.015 hours/ns, 137.874 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7826 | 6.7826 | 6.7826 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3348 | 0.3348 | 0.3348 | 0.0 | 4.62 Other | | 0.1123 | | | 1.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120532 ave 120532 max 120532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120532 Ave neighs/atom = 60.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903770223968, Press = 1.18096921386107 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8493.1773 -8493.1773 -8563.4084 -8563.4084 271.80155 271.80155 23768.976 23768.976 -1508.074 -1508.074 87000 -8491.6093 -8491.6093 -8562.614 -8562.614 274.79569 274.79569 23737.531 23737.531 1117.1216 1117.1216 Loop time of 7.56764 on 1 procs for 1000 steps with 2000 atoms Performance: 11.417 ns/day, 2.102 hours/ns, 132.142 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1843 | 7.1843 | 7.1843 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 1.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24736 | 0.24736 | 0.24736 | 0.0 | 3.27 Other | | 0.03255 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120580 ave 120580 max 120580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120580 Ave neighs/atom = 60.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890689663711, Press = 0.898352470712578 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8491.6093 -8491.6093 -8562.614 -8562.614 274.79569 274.79569 23737.531 23737.531 1117.1216 1117.1216 88000 -8489.6266 -8489.6266 -8560.6853 -8560.6853 275.00453 275.00453 23753.835 23753.835 231.66485 231.66485 Loop time of 5.84146 on 1 procs for 1000 steps with 2000 atoms Performance: 14.791 ns/day, 1.623 hours/ns, 171.190 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.535 | 5.535 | 5.535 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063446 | 0.063446 | 0.063446 | 0.0 | 1.09 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.21051 | 0.21051 | 0.21051 | 0.0 | 3.60 Other | | 0.0325 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120720 ave 120720 max 120720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120720 Ave neighs/atom = 60.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876332400557, Press = 0.311648652168436 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8489.6266 -8489.6266 -8560.6853 -8560.6853 275.00453 275.00453 23753.835 23753.835 231.66485 231.66485 89000 -8492.395 -8492.395 -8561.5933 -8561.5933 267.80431 267.80431 23763.596 23763.596 -830.50047 -830.50047 Loop time of 6.63421 on 1 procs for 1000 steps with 2000 atoms Performance: 13.023 ns/day, 1.843 hours/ns, 150.734 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1975 | 6.1975 | 6.1975 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094044 | 0.094044 | 0.094044 | 0.0 | 1.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29068 | 0.29068 | 0.29068 | 0.0 | 4.38 Other | | 0.05195 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120628 ave 120628 max 120628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120628 Ave neighs/atom = 60.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884178774604, Press = 0.543164954778225 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8492.395 -8492.395 -8561.5933 -8561.5933 267.80431 267.80431 23763.596 23763.596 -830.50047 -830.50047 90000 -8493.7624 -8493.7624 -8564.3062 -8564.3062 273.01184 273.01184 23752.896 23752.896 -467.89441 -467.89441 Loop time of 7.58032 on 1 procs for 1000 steps with 2000 atoms Performance: 11.398 ns/day, 2.106 hours/ns, 131.920 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0828 | 7.0828 | 7.0828 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083396 | 0.083396 | 0.083396 | 0.0 | 1.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40222 | 0.40222 | 0.40222 | 0.0 | 5.31 Other | | 0.01191 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120536 ave 120536 max 120536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120536 Ave neighs/atom = 60.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878284000903, Press = 0.934986620546482 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8493.7624 -8493.7624 -8564.3062 -8564.3062 273.01184 273.01184 23752.896 23752.896 -467.89441 -467.89441 91000 -8493.3608 -8493.3608 -8562.58 -8562.58 267.88537 267.88537 23714.651 23714.651 2922.9917 2922.9917 Loop time of 7.37894 on 1 procs for 1000 steps with 2000 atoms Performance: 11.709 ns/day, 2.050 hours/ns, 135.521 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9865 | 6.9865 | 6.9865 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 1.52 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26829 | 0.26829 | 0.26829 | 0.0 | 3.64 Other | | 0.01183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120646 ave 120646 max 120646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120646 Ave neighs/atom = 60.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886085635408, Press = 0.580891633007874 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8493.3608 -8493.3608 -8562.58 -8562.58 267.88537 267.88537 23714.651 23714.651 2922.9917 2922.9917 92000 -8489.074 -8489.074 -8561.5939 -8561.5939 280.65943 280.65943 23760.512 23760.512 -536.41626 -536.41626 Loop time of 7.27083 on 1 procs for 1000 steps with 2000 atoms Performance: 11.883 ns/day, 2.020 hours/ns, 137.536 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8044 | 6.8044 | 6.8044 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 1.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32949 | 0.32949 | 0.32949 | 0.0 | 4.53 Other | | 0.03414 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120838 ave 120838 max 120838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120838 Ave neighs/atom = 60.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910122912952, Press = -0.622501334311084 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8489.074 -8489.074 -8561.5939 -8561.5939 280.65943 280.65943 23760.512 23760.512 -536.41626 -536.41626 93000 -8492.7113 -8492.7113 -8562.8994 -8562.8994 271.63534 271.63534 23788.017 23788.017 -3005.054 -3005.054 Loop time of 7.37679 on 1 procs for 1000 steps with 2000 atoms Performance: 11.712 ns/day, 2.049 hours/ns, 135.560 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 0.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 4.33 Other | | 0.03191 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120588 ave 120588 max 120588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120588 Ave neighs/atom = 60.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934750595309, Press = 0.538639750549443 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8492.7113 -8492.7113 -8562.8994 -8562.8994 271.63534 271.63534 23788.017 23788.017 -3005.054 -3005.054 94000 -8492.4195 -8492.4195 -8562.523 -8562.523 271.30784 271.30784 23751.848 23751.848 39.131885 39.131885 Loop time of 7.02572 on 1 procs for 1000 steps with 2000 atoms Performance: 12.298 ns/day, 1.952 hours/ns, 142.334 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6219 | 6.6219 | 6.6219 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062456 | 0.062456 | 0.062456 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32915 | 0.32915 | 0.32915 | 0.0 | 4.68 Other | | 0.0122 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120532 ave 120532 max 120532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120532 Ave neighs/atom = 60.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944202870741, Press = 0.971346170745133 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8492.4195 -8492.4195 -8562.523 -8562.523 271.30784 271.30784 23751.848 23751.848 39.131885 39.131885 95000 -8491.5089 -8491.5089 -8560.7106 -8560.7106 267.81758 267.81758 23729.102 23729.102 2001.8153 2001.8153 Loop time of 6.93095 on 1 procs for 1000 steps with 2000 atoms Performance: 12.466 ns/day, 1.925 hours/ns, 144.280 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6274 | 6.6274 | 6.6274 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24923 | 0.24923 | 0.24923 | 0.0 | 3.60 Other | | 0.03187 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120712 ave 120712 max 120712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120712 Ave neighs/atom = 60.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919930305932, Press = 0.725443277107968 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8491.5089 -8491.5089 -8560.7106 -8560.7106 267.81758 267.81758 23729.102 23729.102 2001.8153 2001.8153 96000 -8495.632 -8495.632 -8564.64 -8564.64 267.06821 267.06821 23746.497 23746.497 -31.072479 -31.072479 Loop time of 7.08655 on 1 procs for 1000 steps with 2000 atoms Performance: 12.192 ns/day, 1.968 hours/ns, 141.112 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6925 | 6.6925 | 6.6925 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062727 | 0.062727 | 0.062727 | 0.0 | 0.89 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27904 | 0.27904 | 0.27904 | 0.0 | 3.94 Other | | 0.05223 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120834 ave 120834 max 120834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120834 Ave neighs/atom = 60.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904281711201, Press = 0.0139179263190633 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8495.632 -8495.632 -8564.64 -8564.64 267.06821 267.06821 23746.497 23746.497 -31.072479 -31.072479 97000 -8491.4808 -8491.4808 -8560.9702 -8560.9702 268.93136 268.93136 23792.564 23792.564 -3069.5613 -3069.5613 Loop time of 7.00388 on 1 procs for 1000 steps with 2000 atoms Performance: 12.336 ns/day, 1.946 hours/ns, 142.778 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.61 | 6.61 | 6.61 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 0.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26904 | 0.26904 | 0.26904 | 0.0 | 3.84 Other | | 0.06161 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120582 ave 120582 max 120582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120582 Ave neighs/atom = 60.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889500074677, Press = 0.532673376062769 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8491.4808 -8491.4808 -8560.9702 -8560.9702 268.93136 268.93136 23792.564 23792.564 -3069.5613 -3069.5613 98000 -8497.3443 -8497.3443 -8564.5338 -8564.5338 260.03013 260.03013 23733.068 23733.068 940.34439 940.34439 Loop time of 6.84812 on 1 procs for 1000 steps with 2000 atoms Performance: 12.617 ns/day, 1.902 hours/ns, 146.025 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3554 | 6.3554 | 6.3554 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 1.93 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32855 | 0.32855 | 0.32855 | 0.0 | 4.80 Other | | 0.03173 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877563066389, Press = 1.96543590206594 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8497.3443 -8497.3443 -8564.5338 -8564.5338 260.03013 260.03013 23733.068 23733.068 940.34439 940.34439 99000 -8491.8451 -8491.8451 -8562.5064 -8562.5064 273.46636 273.46636 23733.162 23733.162 1549.6682 1549.6682 Loop time of 7.09052 on 1 procs for 1000 steps with 2000 atoms Performance: 12.185 ns/day, 1.970 hours/ns, 141.033 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7959 | 6.7959 | 6.7959 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062997 | 0.062997 | 0.062997 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21973 | 0.21973 | 0.21973 | 0.0 | 3.10 Other | | 0.01188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120722 ave 120722 max 120722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120722 Ave neighs/atom = 60.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853582761469, Press = 0.589573677585247 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8491.8451 -8491.8451 -8562.5064 -8562.5064 273.46636 273.46636 23733.162 23733.162 1549.6682 1549.6682 100000 -8492.1933 -8492.1933 -8564.082 -8564.082 278.2165 278.2165 23751.075 23751.075 -138.39402 -138.39402 Loop time of 7.20122 on 1 procs for 1000 steps with 2000 atoms Performance: 11.998 ns/day, 2.000 hours/ns, 138.865 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7766 | 6.7766 | 6.7766 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 1.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21995 | 0.21995 | 0.21995 | 0.0 | 3.05 Other | | 0.0617 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120810 ave 120810 max 120810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120810 Ave neighs/atom = 60.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864788601689, Press = 0.305941354308313 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8492.1933 -8492.1933 -8564.082 -8564.082 278.2165 278.2165 23751.075 23751.075 -138.39402 -138.39402 101000 -8488.2813 -8488.2813 -8561.0984 -8561.0984 281.80947 281.80947 23778.47 23778.47 -1796.7901 -1796.7901 Loop time of 7.43616 on 1 procs for 1000 steps with 2000 atoms Performance: 11.619 ns/day, 2.066 hours/ns, 134.478 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1233 | 7.1233 | 7.1233 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042341 | 0.042341 | 0.042341 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17853 | 0.17853 | 0.17853 | 0.0 | 2.40 Other | | 0.09194 | | | 1.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120636 ave 120636 max 120636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120636 Ave neighs/atom = 60.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885542047098, Press = 0.374938173060862 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8488.2813 -8488.2813 -8561.0984 -8561.0984 281.80947 281.80947 23778.47 23778.47 -1796.7901 -1796.7901 102000 -8492.5747 -8492.5747 -8563.539 -8563.539 274.63882 274.63882 23755.75 23755.75 -488.99891 -488.99891 Loop time of 6.49123 on 1 procs for 1000 steps with 2000 atoms Performance: 13.310 ns/day, 1.803 hours/ns, 154.054 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1779 | 6.1779 | 6.1779 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0993 | 0.0993 | 0.0993 | 0.0 | 1.53 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 2.50 Other | | 0.05167 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120618 ave 120618 max 120618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120618 Ave neighs/atom = 60.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885838615792, Press = 1.28107284306458 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8492.5747 -8492.5747 -8563.539 -8563.539 274.63882 274.63882 23755.75 23755.75 -488.99891 -488.99891 103000 -8492.6768 -8492.6768 -8563.341 -8563.341 273.47784 273.47784 23700.731 23700.731 4071.2283 4071.2283 Loop time of 6.79425 on 1 procs for 1000 steps with 2000 atoms Performance: 12.717 ns/day, 1.887 hours/ns, 147.183 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4091 | 6.4091 | 6.4091 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063066 | 0.063066 | 0.063066 | 0.0 | 0.93 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.28993 | 0.28993 | 0.28993 | 0.0 | 4.27 Other | | 0.03211 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120690 ave 120690 max 120690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120690 Ave neighs/atom = 60.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.901467760484, Press = 0.775380524991599 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8492.6768 -8492.6768 -8563.341 -8563.341 273.47784 273.47784 23700.731 23700.731 4071.2283 4071.2283 104000 -8488.8411 -8488.8411 -8561.4251 -8561.4251 280.9077 280.9077 23757.763 23757.763 -126.52317 -126.52317 Loop time of 6.78754 on 1 procs for 1000 steps with 2000 atoms Performance: 12.729 ns/day, 1.885 hours/ns, 147.329 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3912 | 6.3912 | 6.3912 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06454 | 0.06454 | 0.06454 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27947 | 0.27947 | 0.27947 | 0.0 | 4.12 Other | | 0.05228 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120818 ave 120818 max 120818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120818 Ave neighs/atom = 60.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926186100038, Press = 0.0789970757764692 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8488.8411 -8488.8411 -8561.4251 -8561.4251 280.9077 280.9077 23757.763 23757.763 -126.52317 -126.52317 105000 -8492.3482 -8492.3482 -8562.1572 -8562.1572 270.16823 270.16823 23757.464 23757.464 -500.01057 -500.01057 Loop time of 7.04316 on 1 procs for 1000 steps with 2000 atoms Performance: 12.267 ns/day, 1.956 hours/ns, 141.982 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6797 | 6.6797 | 6.6797 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062339 | 0.062339 | 0.062339 | 0.0 | 0.89 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25956 | 0.25956 | 0.25956 | 0.0 | 3.69 Other | | 0.04152 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120624 ave 120624 max 120624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120624 Ave neighs/atom = 60.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945032568619, Press = 0.643795560199781 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8492.3482 -8492.3482 -8562.1572 -8562.1572 270.16823 270.16823 23757.464 23757.464 -500.01057 -500.01057 106000 -8493.5502 -8493.5502 -8564.9509 -8564.9509 276.32808 276.32808 23748.278 23748.278 -18.611287 -18.611287 Loop time of 6.40698 on 1 procs for 1000 steps with 2000 atoms Performance: 13.485 ns/day, 1.780 hours/ns, 156.080 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9621 | 5.9621 | 5.9621 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072567 | 0.072567 | 0.072567 | 0.0 | 1.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36023 | 0.36023 | 0.36023 | 0.0 | 5.62 Other | | 0.01205 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120550 ave 120550 max 120550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120550 Ave neighs/atom = 60.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958402753696, Press = 0.656077450357804 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8493.5502 -8493.5502 -8564.9509 -8564.9509 276.32808 276.32808 23748.278 23748.278 -18.611287 -18.611287 107000 -8491.3547 -8491.3547 -8561.8773 -8561.8773 272.92963 272.92963 23735.002 23735.002 1540.7244 1540.7244 Loop time of 6.80205 on 1 procs for 1000 steps with 2000 atoms Performance: 12.702 ns/day, 1.889 hours/ns, 147.015 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.459 | 6.459 | 6.459 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092382 | 0.092382 | 0.092382 | 0.0 | 1.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23908 | 0.23908 | 0.23908 | 0.0 | 3.51 Other | | 0.01156 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120738 ave 120738 max 120738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120738 Ave neighs/atom = 60.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94763244847, Press = 0.341639248872449 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8491.3547 -8491.3547 -8561.8773 -8561.8773 272.92963 272.92963 23735.002 23735.002 1540.7244 1540.7244 108000 -8495.7771 -8495.7771 -8563.2858 -8563.2858 261.26589 261.26589 23760.107 23760.107 -899.07907 -899.07907 Loop time of 6.48139 on 1 procs for 1000 steps with 2000 atoms Performance: 13.330 ns/day, 1.800 hours/ns, 154.288 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1171 | 6.1171 | 6.1171 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042859 | 0.042859 | 0.042859 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2694 | 0.2694 | 0.2694 | 0.0 | 4.16 Other | | 0.05196 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120738 ave 120738 max 120738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120738 Ave neighs/atom = 60.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927075107091, Press = -0.0273384125506121 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8495.7771 -8495.7771 -8563.2858 -8563.2858 261.26589 261.26589 23760.107 23760.107 -899.07907 -899.07907 109000 -8490.0215 -8490.0215 -8561.2232 -8561.2232 275.55786 275.55786 23786.139 23786.139 -2463.9327 -2463.9327 Loop time of 6.37963 on 1 procs for 1000 steps with 2000 atoms Performance: 13.543 ns/day, 1.772 hours/ns, 156.749 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0583 | 6.0583 | 6.0583 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062115 | 0.062115 | 0.062115 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24767 | 0.24767 | 0.24767 | 0.0 | 3.88 Other | | 0.0115 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120562 ave 120562 max 120562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120562 Ave neighs/atom = 60.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922626442686, Press = 0.811644748763813 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8490.0215 -8490.0215 -8561.2232 -8561.2232 275.55786 275.55786 23786.139 23786.139 -2463.9327 -2463.9327 110000 -8490.855 -8490.855 -8561.2678 -8561.2678 272.50503 272.50503 23731.533 23731.533 1692.6912 1692.6912 Loop time of 6.53083 on 1 procs for 1000 steps with 2000 atoms Performance: 13.230 ns/day, 1.814 hours/ns, 153.120 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2071 | 6.2071 | 6.2071 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2695 | 0.2695 | 0.2695 | 0.0 | 4.13 Other | | 0.03197 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120512 ave 120512 max 120512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120512 Ave neighs/atom = 60.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924775692799, Press = 1.01541927121746 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8490.855 -8490.855 -8561.2678 -8561.2678 272.50503 272.50503 23731.533 23731.533 1692.6912 1692.6912 111000 -8494.8457 -8494.8457 -8564.1018 -8564.1018 268.02804 268.02804 23738.31 23738.31 724.80832 724.80832 Loop time of 6.44159 on 1 procs for 1000 steps with 2000 atoms Performance: 13.413 ns/day, 1.789 hours/ns, 155.241 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9894 | 5.9894 | 5.9894 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042091 | 0.042091 | 0.042091 | 0.0 | 0.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.39853 | 0.39853 | 0.39853 | 0.0 | 6.19 Other | | 0.01156 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120678 ave 120678 max 120678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120678 Ave neighs/atom = 60.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920542677203, Press = 0.163812920477434 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8494.8457 -8494.8457 -8564.1018 -8564.1018 268.02804 268.02804 23738.31 23738.31 724.80832 724.80832 112000 -8490.9868 -8490.9868 -8561.3043 -8561.3043 272.13585 272.13585 23768.506 23768.506 -1139.8417 -1139.8417 Loop time of 6.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 13.104 ns/day, 1.832 hours/ns, 151.664 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.149 | 6.149 | 6.149 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082729 | 0.082729 | 0.082729 | 0.0 | 1.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34998 | 0.34998 | 0.34998 | 0.0 | 5.31 Other | | 0.01173 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120772 ave 120772 max 120772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120772 Ave neighs/atom = 60.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900670924176, Press = 0.398414572709533 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8490.9868 -8490.9868 -8561.3043 -8561.3043 272.13585 272.13585 23768.506 23768.506 -1139.8417 -1139.8417 113000 -8492.895 -8492.895 -8562.718 -8562.718 270.22225 270.22225 23753.273 23753.273 -284.81458 -284.81458 Loop time of 6.4999 on 1 procs for 1000 steps with 2000 atoms Performance: 13.293 ns/day, 1.806 hours/ns, 153.849 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2771 | 6.2771 | 6.2771 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041839 | 0.041839 | 0.041839 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 2.29 Other | | 0.03183 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120648 ave 120648 max 120648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120648 Ave neighs/atom = 60.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906898678454, Press = 0.657285935589883 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8492.895 -8492.895 -8562.718 -8562.718 270.22225 270.22225 23753.273 23753.273 -284.81458 -284.81458 114000 -8489.7046 -8489.7046 -8562.5201 -8562.5201 281.80344 281.80344 23741.696 23741.696 819.24987 819.24987 Loop time of 6.59783 on 1 procs for 1000 steps with 2000 atoms Performance: 13.095 ns/day, 1.833 hours/ns, 151.565 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3539 | 6.3539 | 6.3539 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 1.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12903 | 0.12903 | 0.12903 | 0.0 | 1.96 Other | | 0.01185 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 60.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928454478236, Press = 0.522861121967644 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8489.7046 -8489.7046 -8562.5201 -8562.5201 281.80344 281.80344 23741.696 23741.696 819.24987 819.24987 115000 -8490.7705 -8490.7705 -8561.9839 -8561.9839 275.60335 275.60335 23742.255 23742.255 835.0472 835.0472 Loop time of 6.50672 on 1 procs for 1000 steps with 2000 atoms Performance: 13.279 ns/day, 1.807 hours/ns, 153.687 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1944 | 6.1944 | 6.1944 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042266 | 0.042266 | 0.042266 | 0.0 | 0.65 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.21827 | 0.21827 | 0.21827 | 0.0 | 3.35 Other | | 0.05172 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120730 ave 120730 max 120730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120730 Ave neighs/atom = 60.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.938395526002, Press = 0.117804541268793 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8490.7705 -8490.7705 -8561.9839 -8561.9839 275.60335 275.60335 23742.255 23742.255 835.0472 835.0472 116000 -8493.2672 -8493.2672 -8562.6439 -8562.6439 268.49478 268.49478 23788.778 23788.778 -3110.0973 -3110.0973 Loop time of 6.54045 on 1 procs for 1000 steps with 2000 atoms Performance: 13.210 ns/day, 1.817 hours/ns, 152.895 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2759 | 6.2759 | 6.2759 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083201 | 0.083201 | 0.083201 | 0.0 | 1.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16936 | 0.16936 | 0.16936 | 0.0 | 2.59 Other | | 0.01192 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120724 ave 120724 max 120724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120724 Ave neighs/atom = 60.362 Neighbor list builds = 0 Dangerous builds = 0 23751.6192881528 LAMMPS calculation completed