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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000264168 secs Initial system volume: 23279.1161097207 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.7872 -8158.7872 -8244.8702 -8244.8702 333.15 333.15 23279.116 23279.116 3949.6836 3949.6836 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95137 311.95137 23388.021 23388.021 -138.72209 -138.72209 Loop time of 13.1487 on 1 procs for 1000 steps with 2000 atoms Performance: 6.571 ns/day, 3.652 hours/ns, 76.053 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.879 | 12.879 | 12.879 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057398 | 0.057398 | 0.057398 | 0.0 | 0.44 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.18784 | 0.18784 | 0.18784 | 0.0 | 1.43 Other | | 0.02445 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95137 311.95137 23388.021 23388.021 -138.72209 -138.72209 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71267 326.71267 23373.826 23373.826 1005.7786 1005.7786 Loop time of 16.1441 on 1 procs for 1000 steps with 2000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.942 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11722 | 0.11722 | 0.11722 | 0.0 | 0.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17487 | 0.17487 | 0.17487 | 0.0 | 1.08 Other | | 0.05995 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278974 ave 278974 max 278974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278974 Ave neighs/atom = 139.487 Neighbor list builds = 0 Dangerous bulds = 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44086 297.44086 23342.716 23342.716 1184.1317 1184.1317 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.778 23303.778 4220.5192 4220.5192 Loop time of 16.7364 on 1 procs for 1000 steps with 2000 atoms Performance: 5.162 ns/day, 4.649 hours/ns, 59.750 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078366 | 0.078366 | 0.078366 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19013 | 0.19013 | 0.19013 | 0.0 | 1.14 Other | | 0.07393 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.778 23303.778 4220.5192 4220.5192 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21198 287.21198 23344.263 23344.263 1535.5633 1535.5633 Loop time of 15.7039 on 1 procs for 1000 steps with 2000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.679 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.88 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.201 | 0.201 | 0.201 | 0.0 | 1.28 Other | | 0.07403 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278504 ave 278504 max 278504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278504 Ave neighs/atom = 139.252 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21198 287.21198 23344.263 23344.263 1535.5633 1535.5633 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5331 2288.5331 Loop time of 15.628 on 1 procs for 1000 steps with 2000 atoms Performance: 5.529 ns/day, 4.341 hours/ns, 63.988 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.334 | 15.334 | 15.334 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03797 | 0.03797 | 0.03797 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24226 | 0.24226 | 0.24226 | 0.0 | 1.55 Other | | 0.01413 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277748 ave 277748 max 277748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277748 Ave neighs/atom = 138.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.135997808368, Press = -394.71559204198 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5331 2288.5331 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33685 292.33685 23320.94 23320.94 3053.8484 3053.8484 Loop time of 16.3834 on 1 procs for 1000 steps with 2000 atoms Performance: 5.274 ns/day, 4.551 hours/ns, 61.037 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.018 | 16.018 | 16.018 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097699 | 0.097699 | 0.097699 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 1.43 Other | | 0.03444 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.263600462578, Press = -32.5581663346841 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33685 292.33685 23320.94 23320.94 3053.8484 3053.8484 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16958 303.16958 23345.309 23345.309 1339.4628 1339.4628 Loop time of 16.8626 on 1 procs for 1000 steps with 2000 atoms Performance: 5.124 ns/day, 4.684 hours/ns, 59.303 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078484 | 0.078484 | 0.078484 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23458 | 0.23458 | 0.23458 | 0.0 | 1.39 Other | | 0.03389 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278410 ave 278410 max 278410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278410 Ave neighs/atom = 139.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.69786967817, Press = -21.4604711109828 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16958 303.16958 23345.309 23345.309 1339.4628 1339.4628 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.126 1437.126 Loop time of 15.7845 on 1 procs for 1000 steps with 2000 atoms Performance: 5.474 ns/day, 4.385 hours/ns, 63.353 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.446 | 15.446 | 15.446 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079807 | 0.079807 | 0.079807 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24453 | 0.24453 | 0.24453 | 0.0 | 1.55 Other | | 0.01412 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.058319424318, Press = -18.6853817219699 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.126 1437.126 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93518 283.93518 23324.672 23324.672 2906.1099 2906.1099 Loop time of 15.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 5.558 ns/day, 4.318 hours/ns, 64.325 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.162 | 15.162 | 15.162 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097269 | 0.097269 | 0.097269 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23276 | 0.23276 | 0.23276 | 0.0 | 1.50 Other | | 0.05385 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277756 ave 277756 max 277756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277756 Ave neighs/atom = 138.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.572028068405, Press = -18.1955478467063 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93518 283.93518 23324.672 23324.672 2906.1099 2906.1099 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66795 292.66795 23338.146 23338.146 2382.8385 2382.8385 Loop time of 15.858 on 1 procs for 1000 steps with 2000 atoms Performance: 5.448 ns/day, 4.405 hours/ns, 63.060 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.461 | 15.461 | 15.461 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.77 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.22727 | 0.22727 | 0.22727 | 0.0 | 1.43 Other | | 0.04784 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277600 ave 277600 max 277600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277600 Ave neighs/atom = 138.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.992592738082, Press = -14.6918258396905 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66795 292.66795 23338.146 23338.146 2382.8385 2382.8385 11000 -8089.1692 -8089.1692 -8164.1952 -8164.1952 290.35838 290.35838 23352.2 23352.2 812.08741 812.08741 Loop time of 18.428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.689 ns/day, 5.119 hours/ns, 54.265 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.943 | 17.943 | 17.943 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31296 | 0.31296 | 0.31296 | 0.0 | 1.70 Other | | 0.01413 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277650 ave 277650 max 277650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277650 Ave neighs/atom = 138.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.116875752695, Press = -13.6223706212075 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1692 -8089.1692 -8164.1952 -8164.1952 290.35838 290.35838 23352.2 23352.2 812.08741 812.08741 12000 -8091.1987 -8091.1987 -8168.627 -8168.627 299.65569 299.65569 23354.447 23354.447 705.87603 705.87603 Loop time of 16.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.247 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.473 | 16.473 | 16.473 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077728 | 0.077728 | 0.077728 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27368 | 0.27368 | 0.27368 | 0.0 | 1.62 Other | | 0.05374 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.328402560343, Press = -10.7380666995664 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1987 -8091.1987 -8168.627 -8168.627 299.65569 299.65569 23354.447 23354.447 705.87603 705.87603 13000 -8087.1118 -8087.1118 -8161.2083 -8161.2083 286.76116 286.76116 23365.924 23365.924 438.42634 438.42634 Loop time of 18.3201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.585 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056945 | 0.056945 | 0.056945 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 1.38 Other | | 0.05363 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276822 ave 276822 max 276822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276822 Ave neighs/atom = 138.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.222926075363, Press = -8.14977901043816 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1118 -8087.1118 -8161.2083 -8161.2083 286.76116 286.76116 23365.924 23365.924 438.42634 438.42634 14000 -8089.0082 -8089.0082 -8165.2112 -8165.2112 294.91358 294.91358 23358.111 23358.111 564.3696 564.3696 Loop time of 18.1134 on 1 procs for 1000 steps with 2000 atoms Performance: 4.770 ns/day, 5.031 hours/ns, 55.208 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.688 | 17.688 | 17.688 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09775 | 0.09775 | 0.09775 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31366 | 0.31366 | 0.31366 | 0.0 | 1.73 Other | | 0.01411 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277870 ave 277870 max 277870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277870 Ave neighs/atom = 138.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.286424262191, Press = -10.2910028263848 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal TeTemp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8070.5278 -8070.5278 -8155.8324 -8155.8324 330.13773 330.13773 23340.278 23340.278 2694.653 2694.653 15000 -8066.7478 -8066.7478 -8151.2611 -8151.2611 327.07523 327.07523 23427.646 23427.646 -2827.7543 -2827.7543 Loop time of 17.797 on 1 procs for 1000 steps with 2000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.189 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.413 | 17.413 | 17.413 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21239 | 0.21239 | 0.21239 | 0.0 | 1.19 Other | | 0.01459 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278170 ave 278170 max 278170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278170 Ave neighs/atom = 139.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773662970965, Press = 2.74841909576337 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8066.7478 -8066.7478 -8151.2611 -8151.2611 327.07523 327.07523 23427.646 23427.646 -2827.7543 -2827.7543 16000 -8070.4693 -8070.4693 -8155.1433 -8155.1433 327.69702 327.69702 23339.111 23339.111 3311.5944 3311.5944 Loop time of 18.9535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.761 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.591 | 18.591 | 18.591 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076746 | 0.076746 | 0.076746 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2518 | 0.2518 | 0.2518 | 0.0 | 1.33 Other | | 0.03398 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277808 ave 277808 max 277808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277808 Ave neighs/atom = 138.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596470889198, Press = -3.1429889131338 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8070.4693 -8070.4693 -8155.1433 -8155.1433 327.69702 327.69702 23339.111 23339.111 3311.5944 3311.5944 17000 -8067.6533 -8067.6533 -8153.6632 -8153.6632 332.86712 332.86712 23410.093 23410.093 -1405.8301 -1405.8301 Loop time of 19.4308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.465 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.943 | 18.943 | 18.943 | 0.0 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056737 | 0.056737 | 0.056737 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.85 Other | | 0.03395 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277658 ave 277658 max 277658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277658 Ave neighs/atom = 138.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776727263669, Press = -1.9187613077669 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8078.5898 -8078.5898 -8158.8856 -8158.8856 310.75328 310.75328 23330.478 23330.478 3232.4017 3232.4017 18000 -8078.5697 -8078.5697 -8158.8075 -8158.8075 310.52872 310.52872 23390.74 23390.74 -998.3553 -998.3553 Loop time of 19.3872 on 1 procs for 1000 steps with 2000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.581 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061462 | 0.061462 | 0.061462 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21598 | 0.21598 | 0.21598 | 0.0 | 1.11 Other | | 0.08573 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277968 ave 277968 max 277968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277968 Ave neighs/atom = 138.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874208768096, Press = -13.4124027056928 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8078.5697 -8078.5697 -8158.8075 -8158.8075 310.52872 310.52872 23390.74 23390.74 -998.3553 -998.3553 19000 -8075.597 -8075.597 -8157.8426 -8157.8426 318.29915 318.29915 23391.268 23391.268 -789.82286 -789.82286 Loop time of 18.5969 on 1 procs for 1000 steps with 2000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.773 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.192 | 18.192 | 18.192 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.63 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19354 | 0.19354 | 0.19354 | 0.0 | 1.04 Other | | 0.09384 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 flag: T= 332.846209213741, Press = 1.99899555575496 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8066.78 -8066.78 -8151.5876 -8151.5876 328.21412 328.21412 23403.395 23403.395 -1071.5975 -1071.5975 20000 -8070.7772 -8070.7772 -8155.4622 -8155.4622 327.73995 327.73995 23366.275 23366.275 1193.691 1193.691 Loop time of 22.6024 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.243 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 | 22.048 | 22.048 | 22.048 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16728 | 0.16728 | 0.16728 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29224 | 0.29224 | 0.29224 | 0.0 | 1.29 Other | | 0.09527 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7750479749, Press = -0.481349636417936 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8070.7772 -8070.7772 -8155.4622 -8155.4622 327.73995 327.73995 23366.275 23366.275 1193.691 1193.691 21000 -8066.8257 -8066.8257 -8153.3809 -8153.3809 334.97752 334.97752 23421.106 23421.106 -2082.4653 -2082.4653 Loop time of 23.85 on 1 procs for 1000 steps with 2000 atoms Performance: 3.623 ns/day, 6.625 hours/ns, 41.929 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 | 23.266 | 23.266 | 23.266 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08824 | 0.08824 | 0.08824 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.41178 | 0.41178 | 0.41178 | 0.0 | 1.73 Other | | 0.0843 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277954 ave 277954 max 277954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277954 Ave neighs/atom = 138.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620414212998, Press = 2.23126141922721 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8066.8257 -8066.8257 -8153.3809 -8153.3809 334.97752 334.97752 23421.106 23421.106 -2082.4653 -2082.4653 22000 -8070.423 -8070.423 -8152.7636 -8152.7636 318.66658 318.66658 23331.198 23331.198 3804.6126 3804.6126 Loop time of 24.2955 on 1 procs for 1000 steps with 2000 atoms Performance: 3.556 ns/day, 6.749 hours/ns, 41.160 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.863 | 23.863 | 23.863 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036434 | 0.036434 | 0.036434 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3218 | 0.3218 | 0.3218 | 0.0 | 1.32 Other | | 0.07437 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277554 ave 277554 max 277554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277554 Ave neighs/atom = 138.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.573594379102, Press = -2.3823390020138 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8070.423 -8070.423 -8152.7636 -8152.7636 318.66658 318.66658 23331.198 23331.198 3804.6126 3804.6126 23000 -8061.4578 -8061.4578 -8150.4552 -8150.4552 344.42928 344.42928 23437.588 23437.588 -2836.4598 -2836.4598 Loop time of 23.2891 on 1 procs for 1000 steps with 2000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.938 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.825 | 22.825 | 22.825 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22752 | 0.22752 | 0.22752 | 0.0 | 0.98 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.96 Other | | 0.01409 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278612 ave 278612 max 278612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278612 Ave neighs/atom = 139.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703129745073, Press = 1.7653280614047 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8061.4578 -8061.4578 -8150.4552 -8150.4552 344.42928 344.42928 23437.588 23437.588 -2836.4598 -2836.4598 24000 -8067.8275 -8067.8275 -8153.9318 -8153.9318 333.23274 333.23274 23358.137 23358.137 2137.0125 2137.0125 Loop time of 22.8509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.781 ns/day, 6.347 hours/ns, 43.762 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.417 | 22.417 | 22.417 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067261 | 0.067261 | 0.067261 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35272 | 0.35272 | 0.35272 | 0.0 | 1.54 Other | | 0.01407 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277592 ave 277592 max 277592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277592 Ave neighs/atom = 138.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842317251828, Press = 0.158552255543147 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8067.8275 -8067.8275 -8153.9318 -8153.9318 333.23274 333.23274 23358.137 23358.137 2137.0125 2137.0125 25000 -8066.4762 -8066.4762 -8155.7154 -8155.7154 345.36519 345.36519 23405.046 23405.046 -1076.2518 -1076.2518 Loop time of 23.06 on 1 procs for 1000 steps with 2000 atoms Performance: 3.747 ns/day, 6.406 hours/ns, 43.365 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.506 | 22.506 | 22.506 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36266 | 0.36266 | 0.36266 | 0.0 | 1.57 Other | | 0.07421 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278374 ave 278374 max 278374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278374 Ave neighs/atom = 139.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844734517742, Press = 2.17552047799384 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8066.4762 -8066.4762 -8155.7154 -8155.7154 345.36519 345.36519 23405.046 23405.046 -1076.2518 -1076.2518 26000 -8069.5135 -8069.5135 -8155.5043 -8155.5043 332.79321 332.79321 23386.648 23386.648 -138.51553 -138.51553 Loop time of 24.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.711 hours/ns, 41.391 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.469 | 23.469 | 23.469 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.5375 | 0.5375 | 0.5375 | 0.0 | 2.22 Other | | 0.01512 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277602 ave 277602 max 277602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277602 Ave neighs/atom = 138.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818176000126, Press = -0.634799198003051 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8069.5135 -8069.5135 -8155.5043 -8155.5043 332.79321 332.79321 23386.648 23386.648 -138.51553 -138.51553 27000 -8065.0508 -8065.0508 -8150.9453 -8150.9453 332.42051 332.42051 23406.835 23406.835 -975.37548 -975.37548 Loop time of 23.0006 on 1 procs for 1000 steps with 2000 atoms Performance: 3.756 ns/day, 6.389 hours/ns, 43.477 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.559 | 22.559 | 22.559 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.62 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.23355 | 0.23355 | 0.23355 | 0.0 | 1.02 Other | | 0.06434 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277754 ave 277754 max 277754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277754 Ave neighs/atom = 138.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839330401841, Press = 0.564810485911629 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8065.0508 -8065.0508 -8150.9453 -8150.9453 332.42051 332.42051 23406.835 23406.835 -975.37548 -975.37548 28000 -8067.3357 -8067.3357 -8154.4793 -8154.4793 337.2545 337.2545 23366.841 23366.841 1448.7901 1448.7901 Loop time of 23.6952 on 1 procs for 1000 steps with 2000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.203 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.138 | 23.138 | 23.138 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20773 | 0.20773 | 0.20773 | 0.0 | 0.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27472 | 0.27472 | 0.27472 | 0.0 | 1.16 Other | | 0.07464 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277898 ave 277898 max 277898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277898 Ave neighs/atom = 138.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892978290645, Press = -0.287302356614405 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8067.3357 -8067.3357 -8154.4793 -8154.4793 337.2545 337.2545 23366.841 23366.841 1448.7901 1448.7901 29000 -8066.9201 -8066.9201 -8151.8734 -8151.8734 328.77803 328.77803 23422.427 23422.427 -2062.0823 -2062.0823 Loop time of 24.4081 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.970 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 | 23.825 | 23.825 | 23.825 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21727 | 0.21727 | 0.21727 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | | 0.0 | 0.00 Modify | 0.28199 | 0.28199 | 0.28199 | 0.0 | 1.26 Other | | 0.1245 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199001990976, Press = -1.82182981037917 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8074.3305 -8074.3305 -8154.3715 -8154.3715 309.76695 309.76695 23367.85 23367.85 794.35314 794.35314 30000 -8079.3203 -8079.3203 -8159.8776 -8159.8776 311.76523 311.76523 23378.968 23378.968 -185.29177 -185.29177 Loop time of 22.1915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.164 hours/ns, 45.062 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 | 21.556 | 21.556 | 21.556 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24738 | 0.24738 | 0.24738 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33356 | 0.33356 | 0.33356 | 0.0 | 1.50 Other | | 0.05452 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278140 ave 278140 max 278140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278140 Ave neighs/atom = 139.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277496552288, Press = -3.52338526134674 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8079.3203 -8079.3203 -8159.8776 -8159.8776 311.76523 311.76523 23378.968 23378.968 -185.29177 -185.29177 31000 -8076.4375 -8076.4375 -8159.8214 -8159.8214 322.70454 322.70454 23395.372 23395.372 -1081.2693 -1081.2693 Loop time of 21.8258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.817 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 | 21.29 | 21.29 | 21.29 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30418 | 0.30418 | 0.30418 | 0.0 | 1.39 Other | | 0.07427 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277510 ave 277510 max 277510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277510 Ave neighs/atom = 138.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331160698196, Press = -0.878384549390842 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8076.4375 -8076.4375 -8159.8214 -8159.8214 322.70454 322.70454 23395.372 23395.372 -1081.2693 -1081.2693 32000 -8078.0917 -8078.0917 -8160.0655 -8160.0655 317.2471 317.2471 23351.407 23351.407 1888.6843 1888.6843 Loop time of 21.8017 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.868 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.435 | 21.435 | 21.435 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061229 | 0.061229 | 0.061229 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27163 | 0.27163 | 0.27163 | 0.0 | 1.25 Other | | 0.03403 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277348 ave 277348 max 277348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277348 Ave neighs/atom = 138.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414441044417, Press = -2.83995146614249 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8078.0917 -8078.0917 -8160.0655 -8160.0655 317.2471 317.2471 23351.407 23351.407 1888.6843 1888.6843 33000 -8076.1749 -8076.1749 -8157.5288 -8157.5288 314.848 314.848 23414.063 23414.063 -2261.7171 -2261.7171 Loop time of 22.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.394 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 | 21.377 | 21.377 | 21.377 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.45015 | 0.45015 | 0.45015 | 0.0 | 2.04 Other | | 0.06402 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277866 ave 277866 max 277866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277866 Ave neighs/atom = 138.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428605086596, Press = -3.63038695104295 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8076.1749 -8076.1749 -8157.5288 -8157.5288 314.848 314.848 23414.063 23414.063 -2261.7171 -2261.7171 34000 -8079.9094 -8079.9094 -8161.5995 -8161.5995 316.14929 316.14929 23381.695 23381.695 -771.27741 -771.27741 Loop time of 21.8044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.057 hours/ns, 45.862 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 | 21.438 | 21.438 | 21.438 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20272 | 0.20272 | 0.20272 | 0.0 | 0.93 Other | | 0.01388 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277458 ave 277458 max 277458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277458 Ave neighs/atom = 138.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519282237407, Press = 1.19414337893395 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8079.9094 -8079.9094 -8161.5995 -8161.5995 316.14929 316.14929 23381.695 23381.695 -771.27741 -771.27741 35000 -8076.4448 -8076.4448 -8158.8658 -8158.8658 318.97775 318.97775 23319.745 23319.745 4051.2957 4051.2957 Loop time of 20.62 on 1 procs for 1000 steps with 2000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.497 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.985 | 19.985 | 19.985 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077716 | 0.077716 | 0.077716 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47242 | 0.47242 | 0.47242 | 0.0 | 2.29 Other | | 0.08472 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277394 ave 277394 max 277394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277394 Ave neighs/atom = 138.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533823897474, Press = -2.15090227622809 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8076.4448 -8076.4448 -8158.8658 -8158.8658 318.97775 318.97775 23319.745 23319.745 4051.2957 4051.2957 36000 -8080.0505 -8080.0505 -8159.4629 -8159.4629 307.33397 307.33397 23402.245 23402.245 -1754.7978 -1754.7978 Loop time of 19.1817 on 1 procs for 1000 steps with 2000 atoms Performance: 4.504 ns/day, 5.328 hours/ns, 52.133 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.782 | 18.782 | 18.782 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25343 | 0.25343 | 0.25343 | 0.0 | 1.32 Other | | 0.01418 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278396 ave 278396 max 278396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278396 Ave neighs/atom = 139.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438793400478, Press = -3.20522879063319 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8080.0505 -8080.0505 -8159.4629 -8159.4629 307.33397 307.33397 23402.245 23402.245 -1754.7978 -1754.7978 37000 -8078.3093 -8078.3093 -8160.23 -8160.23 317.04187 317.04187 23394.472 23394.472 -1374.8392 -1374.8392 Loop time of 19.6458 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.901 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.246 | 19.246 | 19.246 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25481 | 0.25481 | 0.25481 | 0.0 | 1.30 Other | | 0.03401 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277214 ave 277214 max 277214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277214 Ave neighs/atom = 138.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380130728114, Press = -0.660429225263086 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8078.3093 -8078.3093 -8160.23 -8160.23 317.04187 317.04187 23394.472 23394.472 -1374.8392 -1374.8392 38000 -8077.5914 -8077.5914 -8160.6034 -8160.6034 321.265 321.265 23354.343 23354.343 1331.6879 1331.6879 Loop time of 20.419 on 1 procs for 1000 steps with 2000 atoms Performance: 4.231 ns/day, 5.672 hours/ns, 48.974 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.985 | 19.985 | 19.985 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25801 | 0.25801 | 0.25801 | 0.0 | 1.26 Other | | 0.0158 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277382 ave 277382 max 277382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277382 Ave neighs/atom = 138.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.330874480314, Press = -0.938132616842561 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8077.5914 -8077.5914 -8160.6034 -8160.6034 321.265 321.265 23354.343 23354.343 1331.6879 1331.6879 39000 -8078.5695 -8078.5695 -8159.4063 -8159.4063 312.84674 312.84674 23357.857 23357.857 1405.2467 1405.2467 Loop time of 18.7972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.596 ns/day, 5.221 hours/ns, 53.199 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095715 | 0.095715 | 0.095715 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20005 | 0.20005 | 0.20005 | 0.0 | 1.06 Other | | 0.03529 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277892 ave 277892 max 277892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277892 Ave neighs/atom = 138.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.328910059807, Press = -2.99224644822295 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8078.5695 -8078.5695 -8159.4063 -8159.4063 312.84674 312.84674 23357.857 23357.857 1405.2467 1405.2467 40000 -8074.4686 -8074.4686 -8157.8091 -8157.8091 322.53619 322.53619 23409.36 23409.36 -1901.893 -1901.893 Loop time of 18.7526 on 1 procs for 1000 steps with 2000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.326 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.463 | 18.463 | 18.463 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077024 | 0.077024 | 0.077024 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19843 | 0.19843 | 0.19843 | 0.0 | 1.06 Other | | 0.01411 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277816 ave 277816 max 277816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277816 Ave neighs/atom = 138.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363422572922, Press = -2.79149396751374 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8074.4686 -8074.4686 -8157.8091 -8157.8091 322.53619 322.53619 23409.36 23409.36 -1901.893 -1901.893 41000 -8079.2768 -8079.2768 -8160.5928 -8160.5928 314.70142 314.70142 23385.849 23385.849 -711.26258 -711.26258 Loop time of 16.6085 on 1 procs for 1000 steps with 2000 atoms Performance: 5.202 ns/day, 4.613 hours/ns, 60.210 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.262 | 16.262 | 16.262 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097363 | 0.097363 | 0.097363 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23464 | 0.23464 | 0.23464 | 0.0 | 1.41 Other | | 0.01402 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277534 ave 277534 max 277534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277534 Ave neighs/atom = 138.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382806086905, Press = 1.60350903646971 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8079.2768 -8079.2768 -8160.5928 -8160.5928 314.70142 314.70142 23385.849 23385.849 -711.26258 -711.26258 42000 -8078.2375 -8078.2375 -8158.2187 -8158.2187 309.53567 309.53567 23341.016 23341.016 2733.3403 2733.3403 Loop time of 18.0281 on 1 procs for 1000 steps with 2000 atoms Performance: 4.793 ns/day, 5.008 hours/ns, 55.469 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079071 | 0.079071 | 0.079071 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25404 | 0.25404 | 0.25404 | 0.0 | 1.41 Other | | 0.01405 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277234 ave 277234 max 277234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277234 Ave neighs/atom = 138.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34697238051, Press = -1.93157079378447 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8078.2375 -8078.2375 -8158.2187 -8158.2187 309.53567 309.53567 23341.016 23341.016 2733.3403 2733.3403 43000 -8078.2272 -8078.2272 -8159.5262 -8159.5262 314.63552 314.63552 23392.812 23392.812 -825.23283 -825.23283 Loop time of 18.931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.823 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060282 | 0.060282 | 0.060282 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20109 | 0.20109 | 0.20109 | 0.0 | 1.06 Other | | 0.03556 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277996 ave 277996 max 277996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277996 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299648969961, Press = -1.79728071643118 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8078.2272 -8078.2272 -8159.5262 -8159.5262 314.63552 314.63552 23392.812 23392.812 -825.23283 -825.23283 44000 -8080.9628 -8080.9628 -8161.308 -8161.308 310.94409 310.94409 23378.252 23378.252 -320.2565 -320.2565 Loop time of 16.8616 on 1 procs for 1000 steps with 2000 atoms Performance: 5.124 ns/day, 4.684 hours/ns, 59.306 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.555 | 16.555 | 16.555 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077655 | 0.077655 | 0.077655 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21491 | 0.21491 | 0.21491 | 0.0 | 1.27 Other | | 0.01442 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277424 ave 277424 max 277424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277424 Ave neighs/atom = 138.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278034099807, Press = -0.752106610044525 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8080.9628 -8080.9628 -8161.308 -8161.308 310.94409 310.94409 23378.252 23378.252 -320.2565 -320.2565 45000 -8079.5569 -8079.5569 -8160.3528 -8160.3528 312.68816 312.68816 23354.707 23354.707 1348.0097 1348.0097 Loop time of 19.3363 on 1 procs for 1000 steps with 2000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.716 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.874 | 18.874 | 18.874 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13627 | 0.13627 | 0.13627 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25282 | 0.25282 | 0.25282 | 0.0 | 1.31 Other | | 0.0735 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277528 ave 277528 max 277528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277528 Ave neighs/atom = 138.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212978097114, Press = -1.64720864630066 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8079.5569 -8079.5569 -8160.3528 -8160.3528 312.68816 312.68816 23354.707 23354.707 1348.0097 1348.0097 46000 -8074.5271 -8074.5271 -8157.2522 -8157.2522 320.15476 320.15476 23402.649 23402.649 -1337.8024 -1337.8024 Loop time of 20.7622 on 1 procs for 1000 steps with 2000 atoms Performance: 4.161 ns/day, 5.767 hours/ns, 48.164 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.369 | 20.369 | 20.369 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10688 | | 0.17752 | 0.17752 | 0.0 | 0.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27291 | 0.27291 | 0.27291 | 0.0 | 1.51 Other | | 0.03774 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277152 ave 277152 max 277152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277152 Ave neighs/atom = 138.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810543496139, Press = 0.27244449931672 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8089.488 -8089.488 -8165.4105 -8165.4105 293.82786 293.82786 23382.289 23382.289 -1455.6964 -1455.6964 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 Loop time of 21.1286 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.869 hours/ns, 47.329 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 | 20.516 | 20.516 | 20.516 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27686 | 0.27686 | 0.27686 | 0.0 | 1.31 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.27161 | 0.27161 | 0.27161 | 0.0 | 1.29 Other | | 0.06368 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846617695075, Press = 1.42497415586806 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 Loop time of 19.9959 on 1 procs for 1000 steps with 2000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.010 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 1.39 Other | | 0.07921 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277814 ave 277814 max 277814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277814 Ave neighs/atom = 138.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917958940211, Press = -0.615338175628863 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 Loop time of 19.8996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.252 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.363 | 19.363 | 19.363 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35408 | 0.35408 | 0.35408 | 0.0 | 1.78 Other | | 0.03395 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277780 ave 277780 max 277780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277780 Ave neighs/atom = 138.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907818798303, Press = -1.47803546776467 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 Loop time of 18.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.031 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.393 | 18.393 | 18.393 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21735 | 0.21735 | 0.21735 | 0.0 | 1.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23323 | 0.23323 | 0.23323 | 0.0 | 1.24 Other | | 0.01355 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277614 ave 277614 max 277614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277614 Ave neighs/atom = 138.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913334116972, Press = -1.82179926944457 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 Loop time of 19.2289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.005 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 | 18.864 | 18.864 | 18.864 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25339 | 0.25339 | 0.25339 | 0.0 | 1.32 Other | | 0.03388 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928396481687, Press = -2.43332599428658 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 Loop time of 18.8945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.925 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 1.18 Other | | 0.01354 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277526 ave 277526 max 277526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277526 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920507158252, Press = -2.35721411726185 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 Loop time of 18.2907 on 1 procs for 1000 steps with 2000 atoms Performance: 4.724 ns/day, 5.081 hours/ns, 54.673 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.991 | 17.991 | 17.991 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076202 | 0.076202 | 0.076202 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19019 | 0.19019 | 0.19019 | 0.0 | 1.04 Other | | 0.03365 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276656 ave 276656 max 276656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276656 Ave neighs/atom = 138.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918629135393, Press = -0.34743081013514 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 Loop time of 18.6443 on 1 procs for 1000 steps with 2000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.636 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.142 | 18.142 | 18.142 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07636 | 0.07636 | 0.07636 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33171 | 0.33171 | 0.33171 | 0.0 | 1.78 Other | | 0.09426 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916230025341, Press = 0.182245545930771 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 Loop time of 18.108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.771 ns/day, 5.030 hours/ns, 55.224 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.521 | 17.521 | 17.521 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097461 | 0.097461 | 0.097461 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39594 | 0.39594 | 0.39594 | 0.0 | 2.19 Other | | 0.094 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277136 ave 277136 max 277136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277136 Ave neighs/atom = 138.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933155485413, Press = 0.239282408461157 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 Loop time of 18.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.997 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.118 | 18.118 | 18.118 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.27198 | 0.27198 | 0.27198 | 0.0 | 1.47 Other | | 0.0135 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924999169752, Press = 0.469836145342063 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 Loop time of 18.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.917 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 | 18.275 | 18.275 | 18.275 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 1.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33194 | 0.33194 | 0.33194 | 0.0 | 1.76 Other | | 0.05358 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948975060835, Press = -0.636464402200929 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 Loop time of 18.4485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.205 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097944 | 0.097944 | 0.097944 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32471 | 0.32471 | 0.32471 | 0.0 | 1.76 Other | | 0.03428 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277582 ave 277582 max 277582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277582 Ave neighs/atom = 138.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921128646298, Press = -1.13522723509624 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 Loop time of 18.8606 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.021 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1368 | 0.1368 | 0.1368 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27292 | 0.27292 | 0.27292 | 0.0 | 1.45 Other | | 0.07646 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277444 ave 277444 max 277444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277444 Ave neighs/atom = 138.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892864569945, Press = -1.17211105335803 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 Loop time of 18.3696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.438 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.965 | 17.965 | 17.965 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2342 | 0.2342 | 0.2342 | 0.0 | 1.27 Other | | 0.01344 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277216 ave 277216 max 277216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277216 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885663530029, Press = -0.160137417693914 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 Loop time of 16.2729 on 1 procs for 1000 steps with 2000 atoms Performance: 5.309 ns/day, 4.520 hours/ns, 61.452 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.935 | 15.935 | 15.935 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076655 | 0.076655 | 0.076655 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24804 | 0.24804 | 0.24804 | 0.0 | 1.52 Other | | 0.01359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277000 ave 277000 max 277000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277000 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931402863339, Press = 1.05016330276694 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 Loop time of 17.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.915 ns/day, 4.883 hours/ns, 56.889 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.176 | 17.176 | 17.176 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076282 | 0.076282 | 0.076282 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23195 | 0.23195 | 0.23195 | 0.0 | 1.32 Other | | 0.09355 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941826162471, Press = 1.06883839970674 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 Loop time of 18.7248 on 1 procs for 1000 steps with 2000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.405 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099653 | 0.099653 | 0.099653 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19409 | 0.19409 | 0.19409 | 0.0 | 1.04 Other | | 0.07464 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277980 ave 277980 max 277980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277980 Ave neighs/atom = 138.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929042666447, Press = -0.644950875818469 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 Loop time of 18.605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.749 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17727 | 0.17727 | 0.17727 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29311 | 0.29311 | 0.29311 | 0.0 | 1.58 Other | | 0.03395 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277412 ave 277412 max 277412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277412 Ave neighs/atom = 138.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888083385792, Press = -0.918956120095489 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 Loop time of 15.3176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.641 ns/day, 4.255 hours/ns, 65.284 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.866 | 14.866 | 14.866 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3117 | 0.3117 | 0.3117 | 0.0 | 2.03 Other | | 0.03332 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277482 ave 277482 max 277482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277482 Ave neighs/atom = 138.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896526694788, Press = -1.34829431982992 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 Loop time of 16.4951 on 1 procs for 1000 steps with 2000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.624 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096592 | 0.096592 | 0.096592 | 0.0 | 0.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22176 | 0.22176 | 0.22176 | 0.0 | 1.34 Other | | 0.01355 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277314 ave 277314 max 277314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277314 Ave neighs/atom = 138.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846413591018, Press = -1.91482419883148 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 Loop time of 15.259 on 1 procs for 1000 steps with 2000 atoms Performance: 5.662 ns/day, 4.239 hours/ns, 65.535 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096044 | 0.096044 | 0.096044 | 0.0 | 0.63 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19253 | 0.19253 | 0.19253 | 0.0 | 1.26 Other | | 0.07363 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277008 ave 277008 max 277008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277008 Ave neighs/atom = 138.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854999826647, Press = -0.350672777840875 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 Loop time of 13.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.137 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.51 | 13.51 | 13.51 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056554 | 0.056554 | 0.056554 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26214 | 0.26214 | 0.26214 | 0.0 | 1.89 Other | | 0.03388 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276416 ave 276416 max 276416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276416 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836649095628, Press = -0.252781134373286 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 Loop time of 14.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.930 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.697 | 14.697 | 14.697 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076797 | 0.076797 | 0.076797 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 1.03 Other | | 0.01405 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8155311547, Press = -0.0404376640962043 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 Loop time of 14.4477 on 1 procs for 1000 steps with 2000 atoms Performance: 5.980 ns/day, 4.013 hours/ns, 69.215 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.169 | 14.169 | 14.169 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056318 | 0.056318 | 0.056318 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 1.45 Other | | 0.01367 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277560 ave 277560 max 277560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277560 Ave neighs/atom = 138.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831007812163, Press = 0.196179554342901 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 Loop time of 14.7863 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.630 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.444 | 14.444 | 14.444 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21313 | 0.21313 | 0.21313 | 0.0 | 1.44 Other | | 0.01336 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277212 ave 277212 max 277212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277212 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841401186345, Press = 0.23279218401909 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 Loop time of 14.4583 on 1 procs for 1000 steps with 2000 atoms Performance: 5.976 ns/day, 4.016 hours/ns, 69.164 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099647 | 0.099647 | 0.099647 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21306 | 0.21306 | 0.21306 | 0.0 | 1.47 Other | | 0.03364 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277376 ave 277376 max 277376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277376 Ave neighs/atom = 138.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899044093785, Press = 0.356317705865047 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 Loop time of 13.4976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.087 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.155 | 13.155 | 13.155 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 0.86 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21284 | 0.21284 | 0.21284 | 0.0 | 1.58 Other | | 0.01357 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904237874159, Press = -0.208657244533267 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 Loop time of 12.6141 on 1 procs for 1000 steps with 2000 atoms Performance: 6.849 ns/day, 3.504 hours/ns, 79.276 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.373 | 12.373 | 12.373 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 1.20 Other | | 0.05341 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87872506865, Press = -0.654958909913122 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 Loop time of 12.7779 on 1 procs for 1000 steps with 2000 atoms Performance: 6.762 ns/day, 3.549 hours/ns, 78.260 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.555 | 12.555 | 12.555 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13202 | 0.13202 | 0.13202 | 0.0 | 1.03 Other | | 0.01336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277208 ave 277208 max 277208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277208 Ave neighs/atom = 138.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869320054144, Press = -1.10336692637051 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 Loop time of 12.6924 on 1 procs for 1000 steps with 2000 atoms Performance: 6.807 ns/day, 3.526 hours/ns, 78.787 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076582 | 0.076582 | 0.076582 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21234 | 0.21234 | 0.21234 | 0.0 | 1.67 Other | | 0.05375 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277574 ave 277574 max 277574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277574 Ave neighs/atom = 138.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856474937672, Press = -1.78308969624017 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 Loop time of 12.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 6.774 ns/day, 3.543 hours/ns, 78.406 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.532 | 12.532 | 12.532 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09639 | 0.09639 | 0.09639 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.88 Other | | 0.01366 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277312 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850776879293, Press = -1.41510322668613 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 Loop time of 12.858 on 1 procs for 1000 steps with 2000 atoms Performance: 6.720 ns/day, 3.572 hours/ns, 77.772 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.593 | 12.593 | 12.593 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057272 | 0.057272 | 0.057272 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19383 | 0.19383 | 0.19383 | 0.0 | 1.51 Other | | 0.0136 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276856 ave 276856 max 276856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276856 Ave neighs/atom = 138.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818703892319, Press = -0.346078325218966 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 Loop time of 12.7831 on 1 procs for 1000 steps with 2000 atoms Performance: 6.759 ns/day, 3.551 hours/ns, 78.228 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096169 | 0.096169 | 0.096169 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1718 | 0.1718 | 0.1718 | 0.0 | 1.34 Other | | 0.03361 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807143264522, Press = 0.236817353747549 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 Loop time of 12.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.901 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.594 | 12.594 | 12.594 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036957 | 0.036957 | 0.036957 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17215 | 0.17215 | 0.17215 | 0.0 | 1.34 Other | | 0.034 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277200 ave 277200 max 277200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277200 Ave neighs/atom = 138.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799708030785, Press = -0.0249213957849307 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 Loop time of 12.6642 on 1 procs for 1000 steps with 2000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.963 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09117 | 0.09117 | 0.09117 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21244 | 0.21244 | 0.21244 | 0.0 | 1.68 Other | | 0.04368 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277732 ave 277732 max 277732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277732 Ave neighs/atom = 138.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778885830875, Press = -0.1343091113331 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 Loop time of 12.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.102 ns/day, 3.379 hours/ns, 82.202 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056593 | 0.056593 | 0.056593 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 1.26 Other | | 0.01396 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769780564237, Press = -0.368462744563623 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 Loop time of 12.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.141 ns/day, 3.361 hours/ns, 82.651 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056098 | 0.056098 | 0.056098 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 1.38 Other | | 0.03342 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773661837232, Press = -0.62163894543966 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 Loop time of 11.0572 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.439 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.794 | 10.794 | 10.794 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096768 | 0.096768 | 0.096768 | 0.0 | 0.88 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13289 | 0.13289 | 0.13289 | 0.0 | 1.20 Other | | 0.03364 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277202 ave 277202 max 277202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277202 Ave neighs/atom = 138.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798401388414, Press = -0.66099529742178 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 Loop time of 11.1471 on 1 procs for 1000 steps with 2000 atoms Performance: 7.751 ns/day, 3.096 hours/ns, 89.710 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25396 | 0.25396 | 0.25396 | 0.0 | 2.28 Other | | 0.01392 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277434 ave 277434 max 277434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277434 Ave neighs/atom = 138.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807929236059, Press = -0.677894297593296 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 Loop time of 9.57108 on 1 procs for 1000 steps with 2000 atoms Performance: 9.027 ns/day, 2.659 hours/ns, 104.481 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3869 | 9.3869 | 9.3869 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11311 | 0.11311 | 0.11311 | 0.0 | 1.18 Other | | 0.0343 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277576 ave 277576 max 277576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277576 Ave neighs/atom = 138.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843169559035, Press = -0.831097203992483 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 Loop time of 12.3037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.022 ns/day, 3.418 hours/ns, 81.276 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057233 | 0.057233 | 0.057233 | 0.0 | 0.47 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.19173 | 0.19173 | 0.19173 | 0.0 | 1.56 Other | | 0.01383 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276818 ave 276818 max 276818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276818 Ave neighs/atom = 138.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8557256085, Press = -0.605242328938257 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 Loop time of 14.1067 on 1 procs for 1000 steps with 2000 atoms Performance: 6.125 ns/day, 3.919 hours/ns, 70.888 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056179 | 0.056179 | 0.056179 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.36 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276900 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891273018122, Press = -0.156503637210774 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 Loop time of 12.365 on 1 procs for 1000 steps with 2000 atoms Performance: 6.987 ns/day, 3.435 hours/ns, 80.873 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05543 | 0.05543 | 0.05543 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1893 | 0.1893 | 0.1893 | 0.0 | 1.53 Other | | 0.03319 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276870 ave 276870 max 276870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276870 Ave neighs/atom = 138.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887625251675, Press = 0.143500147548358 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 Loop time of 12.5275 on 1 procs for 1000 steps with 2000 atoms Performance: 6.897 ns/day, 3.480 hours/ns, 79.824 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.159 | 12.159 | 12.159 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085293 | 0.085293 | 0.085293 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22995 | 0.22995 | 0.22995 | 0.0 | 1.84 Other | | 0.05319 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277148 ave 277148 max 277148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277148 Ave neighs/atom = 138.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897809746784, Press = -0.231728138700632 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 Loop time of 12.4226 on 1 procs for 1000 steps with 2000 atoms Performance: 6.955 ns/day, 3.451 hours/ns, 80.498 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.165 | 12.165 | 12.165 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075087 | 0.075087 | 0.075087 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 1.36 Other | | 0.01342 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277340 ave 277340 max 277340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277340 Ave neighs/atom = 138.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906206671466, Press = -0.255582680324537 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 Loop time of 11.6361 on 1 procs for 1000 steps with 2000 atoms Performance: 7.425 ns/day, 3.232 hours/ns, 85.939 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09462 | 0.09462 | 0.09462 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18878 | 0.18878 | 0.18878 | 0.0 | 1.62 Other | | 0.03314 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943101442194, Press = -0.271328165679327 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 Loop time of 11.1367 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.793 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05532 | 0.05532 | 0.05532 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13125 | 0.13125 | 0.13125 | 0.0 | 1.18 Other | | 0.05384 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942916522407, Press = -0.648415964257337 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 Loop time of 11.0751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.076 hours/ns, 90.292 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034752 | 0.034752 | 0.034752 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18999 | 0.18999 | 0.18999 | 0.0 | 1.72 Other | | 0.01384 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940381991351, Press = -1.19767176862337 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 Loop time of 11.5586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.475 ns/day, 3.211 hours/ns, 86.516 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.281 | 11.281 | 11.281 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055295 | 0.055295 | 0.055295 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20948 | 0.20948 | 0.20948 | 0.0 | 1.81 Other | | 0.01298 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277776 ave 277776 max 277776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277776 Ave neighs/atom = 138.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927157466463, Press = -1.12000422781795 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 Loop time of 11.2351 on 1 procs for 1000 steps with 2000 atoms Performance: 7.690 ns/day, 3.121 hours/ns, 89.007 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05468 | 0.05468 | 0.05468 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20475 | 0.20475 | 0.20475 | 0.0 | 1.82 Other | | 0.03294 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277258 ave 277258 max 277258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277258 Ave neighs/atom = 138.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924700939751, Press = -0.958717795153931 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 Loop time of 10.5975 on 1 procs for 1000 steps with 2000 atoms Performance: 8.153 ns/day, 2.944 hours/ns, 94.362 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095257 | 0.095257 | 0.095257 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.128 | 0.128 | 0.128 | 0.0 | 1.21 Other | | 0.03303 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277260 ave 277260 max 277260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277260 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934757359506, Press = -0.594949085887398 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 Loop time of 9.14693 on 1 procs for 1000 steps with 2000 atoms Performance: 9.446 ns/day, 2.541 hours/ns, 109.326 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9244 | 8.9244 | 8.9244 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055142 | 0.055142 | 0.055142 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11803 | 0.11803 | 0.11803 | 0.0 | 1.29 Other | | 0.04933 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277054 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 138.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96370809057, Press = -0.448598167470599 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 Loop time of 10.8067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.995 ns/day, 3.002 hours/ns, 92.535 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054798 | 0.054798 | 0.054798 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16875 | 0.16875 | 0.16875 | 0.0 | 1.56 Other | | 0.03338 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980579837203, Press = -0.551237471519673 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 Loop time of 11.1824 on 1 procs for 1000 steps with 2000 atoms Performance: 7.726 ns/day, 3.106 hours/ns, 89.426 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03515 | 0.03515 | 0.03515 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 1.52 Other | | 0.03304 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277542 ave 277542 max 277542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277542 Ave neighs/atom = 138.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972941238432, Press = -0.406071772857532 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 Loop time of 8.72493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.903 ns/day, 2.424 hours/ns, 114.614 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5286 | 8.5286 | 8.5286 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095136 | 0.095136 | 0.095136 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088034 | 0.088034 | 0.088034 | 0.0 | 1.01 Other | | 0.01316 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.996986777232, Press = -0.485486906556642 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 Loop time of 9.47454 on 1 procs for 1000 steps with 2000 atoms Performance: 9.119 ns/day, 2.632 hours/ns, 105.546 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2571 | 9.2571 | 9.2571 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 0.37 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 1.36 Other | | 0.05355 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00597138826, Press = -0.620707113862797 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 Loop time of 12.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 7.120 ns/day, 3.371 hours/ns, 82.403 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.88 | 11.88 | 11.88 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074794 | 0.074794 | 0.074794 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16808 | 0.16808 | 0.16808 | 0.0 | 1.39 Other | | 0.0129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277504 ave 277504 max 277504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277504 Ave neighs/atom = 138.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.026581101663, Press = -1.26584545045766 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 Loop time of 8.51007 on 1 procs for 1000 steps with 2000 atoms Performance: 10.153 ns/day, 2.364 hours/ns, 117.508 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3528 | 8.3528 | 8.3528 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035182 | 0.035182 | 0.035182 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 1.28 Other | | 0.01331 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044790365681, Press = -1.37880035671479 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 Loop time of 10.2682 on 1 procs for 1000 steps with 2000 atoms Performance: 8.414 ns/day, 2.852 hours/ns, 97.388 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9694 | 9.9694 | 9.9694 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 1.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16859 | 0.16859 | 0.16859 | 0.0 | 1.64 Other | | 0.01303 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.064393649919, Press = -0.903858813938328 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 Loop time of 8.15919 on 1 procs for 1000 steps with 2000 atoms Performance: 10.589 ns/day, 2.266 hours/ns, 122.561 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9195 | 7.9195 | 7.9195 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096687 | 0.096687 | 0.096687 | 0.0 | 1.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 1.59 Other | | 0.01331 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073012798201, Press = -0.599209924627585 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 Loop time of 10.9006 on 1 procs for 1000 steps with 2000 atoms Performance: 7.926 ns/day, 3.028 hours/ns, 91.738 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065265 | 0.065265 | 0.065265 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12878 | 0.12878 | 0.12878 | 0.0 | 1.18 Other | | 0.03303 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277078 ave 277078 max 277078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277078 Ave neighs/atom = 138.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069462580542, Press = -0.232255720220347 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 108000 -8087.4759 -8087.4759 -8163.1755 -8163.1755 292.96516 292.96516 23372.422 23372.422 -422.42503 -422.42503 Loop time of 8.97128 on 1 procs for 1000 steps with 2000 atoms Performance: 9.631 ns/day, 2.492 hours/ns, 111.467 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7943 | 8.7943 | 8.7943 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054848 | 0.054848 | 0.054848 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 1.21 Other | | 0.01309 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276910 ave 276910 max 276910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276910 Ave neighs/atom = 138.455 Neighbor list builds = 0 Dangerous builds = 0 23365.1397388218 LAMMPS calculation completed