LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 0 0) to (31.491 31.491 31.491) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000226021 secs Initial system volume: 31229.0929578012 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13684.913 -13684.913 -13760.66 -13760.66 293.15 293.15 31229.093 31229.093 2590.7498 2590.7498 1000 -13607.825 -13607.825 -13687.474 -13687.474 308.24979 308.24979 31427.237 31427.237 1618.0316 1618.0316 Loop time of 19.1641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.508 ns/day, 5.323 hours/ns, 52.181 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071203 | 0.071203 | 0.071203 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.95 Other | | 0.01181 | | | 0.06 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: 168000 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13607.825 -13607.825 -13687.474 -13687.474 308.24979 308.24979 31427.237 31427.237 1618.0316 1618.0316 2000 -13607.747 -13607.747 -13684.209 -13684.209 295.91546 295.91546 31484.931 31484.931 -3007.1774 -3007.1774 Loop time of 18.0646 on 1 procs for 1000 steps with 2000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.357 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.817 | 17.817 | 17.817 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071744 | 0.071744 | 0.071744 | 0.0 | 0.40 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.91 Other | | 0.01206 | | | 0.07 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: 151599 ave 151599 max 151599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151599 Ave neighs/atom = 75.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time st : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13618.142 -13618.142 -13688.868 -13688.868 273.71983 273.71983 31487.787 31487.787 -4456.9772 -4456.9772 3000 -13620.812 -13620.812 -13693.044 -13693.044 279.54529 279.54529 31447.227 31447.227 -1507.5495 -1507.5495 Loop time of 17.734 on 1 procs for 1000 steps with 2000 atoms Performance: 4.872 ns/day, 4.926 hours/ns, 56.389 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.426 | 17.426 | 17.426 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071761 | 0.071761 | 0.071761 | 0.0 | 0.40 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18446 | 0.18446 | 0.18446 | 0.0 | 1.04 Other | | 0.05203 | | | 0.29 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: 150573 ave 150573 max 150573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150573 Ave neighs/atom = 75.2865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13620.812 -13620.812 -13693.044 -13693.044 279.54529 279.54529 31447.227 31447.227 -1507.5495 -1507.5495 4000 -13617.396 -13617.396 -13687.261 -13687.261 270.38594 270.38594 31460.362 31460.362 -1396.9404 -1396.9404 Loop time of 18.3396 on 1 procs for 1000 steps with 2000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.527 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07163 | 0.07163 | 0.07163 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17529 | 0.17529 | 0.17529 | 0.0 | 0.96 Other | | 0.01199 | | | 0.07 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: 151216 ave 151216 max 151216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151216 Ave neighs/atom = 75.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13617.396 -13617.396 -13687.261 -13687.261 270.38594 270.38594 31460.362 31460.362 -1396.9404 -1396.9404 5000 -13620.814 -13620.814 -13692.881 -13692.881 278.90666 278.90666 31430.876 31430.876 172.46842 172.46842 Loop time of 18.3202 on 1 procs for 1000 steps with 2000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.585 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031531 | 0.031531 | 0.031531 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24204 | 0.24204 | 0.24204 | 0.0 | 1.32 Other | | 0.01181 | | | 0.06 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: 151011 ave 151011 max 151011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151011 Ave neighs/atom = 75.5055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.378909671429, Press = -106.795752605725 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13620.814 -13620.814 -13692.881 -13692.881 278.90666 278.90666 31430.876 31430.876 172.46842 172.46842 6000 -13617.643 -13617.643 -13687.482 -13687.482 270.28359 270.28359 31479.152 31479.152 -2989.9657 -2989.9657 Loop time of 17.4873 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.858 hours/ns, 57.184 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.187 | 17.187 | 17.187 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081495 | 0.081495 | 0.081495 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 1.18 Other | | 0.01192 | | | 0.07 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: 151516 ave 151516 max 151516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151516 Ave neighs/atom = 75.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.468156666423, Press = 10.4628764325845 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13617.643 -13617.643 -13687.482 -13687.482 270.28359 270.28359 31479.152 31479.152 -2989.9657 -2989.9657 7000 -13618.884 -13618.884 -13684.474 -13684.474 253.8381 253.8381 31401.83 31401.83 4728.132 4728.132 Loop time of 16.5555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.219 ns/day, 4.599 hours/ns, 60.403 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.268 | 16.268 | 16.268 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068578 | 0.068578 | 0.068578 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20669 | 0.20669 | 0.20669 | 0.0 | 1.25 Other | | 0.01238 | | | 0.07 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: 150647 ave 150647 max 150647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150647 Ave neighs/atom = 75.3235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.638991505922, Press = 49.6745817117309 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13618.884 -13618.884 -13684.474 -13684.474 253.8381 253.8381 31401.83 31401.83 4728.132 4728.132 8000 -13618.833 -13618.833 -13691.683 -13691.683 281.93637 281.93637 31388.227 31388.227 4453.5327 4453.5327 Loop time of 18.2148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.901 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.965 | 17.965 | 17.965 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071378 | 0.071378 | 0.071378 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.91 Other | | 0.01187 | | | 0.07 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: 151845 ave 151845 max 151845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151845 Ave neighs/atom = 75.9225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.74944665424, Press = 13.5466792292548 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13618.833 -13618.833 -13691.683 -13691.683 281.93637 281.93637 31388.227 31388.227 4453.5327 4453.5327 9000 -13622.465 -13622.465 -13690.72 -13690.72 264.15406 264.15406 31443.988 31443.988 -469.0059 -469.0059 Loop time of 16.8141 on 1 procs for 1000 steps with 2000 atoms Performance: 5.139 ns/day, 4.671 hours/ns, 59.474 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 | 16.445 | 16.445 | 16.445 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22621 | 0.22621 | 0.22621 | 0.0 | 1.35 Other | | 0.03172 | | | 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: 152167 ave 152167 max 152167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152167 Ave neighs/atom = 76.0835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.518164229299, Press = 23.9271872050841 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13622.465 -13622.465 -13690.72 -13690.72 264.15406 264.15406 31443.988 31443.988 -469.0059 -469.0059 10000 -13617.33 -13617.33 -13686.196 -13686.196 266.51564 266.51564 31465.07 31465.07 -1691.2001 -1691.2001 Loop time of 16.94 on 1 procs for 1000 steps with 2000 atoms Performance: 5.100 ns/day, 4.706 hours/ns, 59.032 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 | 16.69 | 16.69 | 16.69 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031365 | 0.031365 | 0.031365 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18673 | 0.18673 | 0.18673 | 0.0 | 1.10 Other | | 0.0318 | | | 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: 151261 ave 151261 max 151261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151261 Ave neighs/atom = 75.6305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.574818127024, Press = 19.8861137823585 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13617.33 -13617.33 -13686.196 -13686.196 266.51564 266.51564 31465.07 31465.07 -1691.2001 -1691.2001 11000 -13620.259 -13620.259 -13688.147 -13688.147 262.73258 262.73258 31438.723 31438.723 260.68591 260.68591 Loop time of 17.0357 on 1 procs for 1000 steps with 2000 atoms Performance: 5.072 ns/day, 4.732 hours/ns, 58.700 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 | 16.826 | 16.826 | 16.826 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051073 | 0.051073 | 0.051073 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14692 | 0.14692 | 0.14692 | 0.0 | 0.86 Other | | 0.01171 | | | 0.07 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: 151023 ave 151023 max 151023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151023 Ave neighs/atom = 75.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858561503376, Press = 17.0981039228973 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13620.259 -13620.259 -13688.147 -13688.147 262.73258 262.73258 31438.723 31438.723 260.68591 260.68591 12000 -13618.759 -13618.759 -13690.004 -13690.004 275.72464 275.72464 31427.395 31427.395 1191.78 1191.78 Loop time of 16.9014 on 1 procs for 1000 steps with 2000 atoms Performance: 5.112 ns/day, 4.695 hours/ns, 59.167 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 | 16.691 | 16.691 | 16.691 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071573 | 0.071573 | 0.071573 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10698 | 0.10698 | 0.10698 | 0.0 | 0.63 Other | | 0.0319 | | | 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: 151388 ave 151388 max 151388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151388 Ave neighs/atom = 75.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.235421725826, Press = 6.3883570711275 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13618.759 -13618.759 -13690.004 -13690.004 275.72464 275.72464 31427.395 31427.395 1191.78 1191.78 13000 -13620.78 -13620.78 -13690.457 -13690.457 269.65517 269.65517 31400.71 31400.71 3350.6553 3350.6553 Loop time of 17.2795 on 1 procs for 1000 steps with 2000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.872 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 | 16.968 | 16.968 | 16.968 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051553 | 0.051553 | 0.051553 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22774 | 0.22774 | 0.22774 | 0.0 | 1.32 Other | | 0.03196 | | | 0.18 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: 151567 ave 151567 max 151567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151567 Ave neighs/atom = 75.7835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474839547965, Press = 15.1878403575289 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13620.78 -13620.78 -13690.457 -13690.457 269.65517 269.65517 31400.71 31400.71 3350.6553 3350.6553 14000 -13618.039 -13618.039 -13688.744 -13688.744 273.6352 273.6352 31470.51 31470.51 -2585.3427 -2585.3427 Loop time of 17.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.081 ns/day, 4.724 hours/ns, 58.804 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 | 16.736 | 16.736 | 16.736 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031166 | 0.031166 | 0.031166 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20621 | 0.20621 | 0.20621 | 0.0 | 1.21 Other | | 0.03189 | | | 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: 151984 ave 151984 max 151984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151984 Ave neighs/atom = 75.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.5108369942, Press = 8.70773319719078 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13618.039 -13618.039 -13688.744 -13688.744 273.6352 273.6352 31470.51 31470.51 -2585.3427 -2585.3427 15000 -13619.581 -13619.581 -13688.127 -13688.127 265.27899 265.27899 31456.922 31456.922 -1447.2955 -1447.2955 Loop time of 17.1855 on 1 procs for 1000 steps with 2000 atoms Performance: 5.027 ns/day, 4.774 hours/ns, 58.188 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 | 16.955 | 16.955 | 16.955 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18706 | 0.18706 | 0.18706 | 0.0 | 1.09 Other | | 0.01173 | | | 0.07 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: 150879 ave 150879 max 150879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150879 Ave neighs/atom = 75.4395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443251884893, Press = 9.46638564345982 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13619.581 -13619.581 -13688.127 -13688.127 265.27899 265.27899 31456.922 31456.922 -1447.2955 -1447.2955 16000 -13616.96 -13616.96 -13686.055 -13686.055 267.40615 267.40615 31463.323 31463.323 -1500.3942 -1500.3942 Loop time of 17.1532 on 1 procs for 1000 steps with 2000 atoms Performance: 5.037 ns/day, 4.765 hours/ns, 58.298 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 | 16.904 | 16.904 | 16.904 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071243 | 0.071243 | 0.071243 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.97 Other | | 0.01175 | | | 0.07 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: 151103 ave 151103 max 151103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151103 Ave neighs/atom = 75.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41357419057, Press = 4.45660732225788 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13616.96 -13616.96 -13686.055 -13686.055 267.40615 267.40615 31463.323 31463.323 -1500.3942 -1500.3942 17000 -13621.163 -13621.163 -13691.149 -13691.149 270.85256 270.85256 31415.591 31415.591 1817.7141 1817.7141 Loop time of 17.0454 on 1 procs for 1000 steps with 2000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.667 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 | 16.646 | 16.646 | 16.646 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24627 | 0.24627 | 0.24627 | 0.0 | 1.44 Other | | 0.04186 | | | 0.25 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: 151030 ave 151030 max 151030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151030 Ave neighs/atom = 75.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441018288904, Press = 7.96874115161167 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13621.163 -13621.163 -13691.149 -13691.149 270.85256 270.85256 31415.591 31415.591 1817.7141 1817.7141 18000 -13618.096 -13618.096 -13689.463 -13689.463 276.19777 276.19777 31403.677 31403.677 3698.5031 3698.5031 Loop time of 17.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 5.068 ns/day, 4.736 hours/ns, 58.655 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 | 16.858 | 16.858 | 16.858 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14734 | 0.14734 | 0.14734 | 0.0 | 0.86 Other | | 0.01183 | | | 0.07 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: 151754 ave 151754 max 151754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151754 Ave neighs/atom = 75.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.584226235847, Press = 4.92420315836911 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13618.096 -13618.096 -13689.463 -13689.463 276.19777 276.19777 31403.677 31403.677 3698.5031 3698.5031 19000 -13617.694 -13617.694 -13688.169 -13688.169 272.74734 272.74734 31475.71 31475.71 -3006.661 -3006.661 Loop time of 17.2356 on 1 procs for 1000 steps with 2000 atoms Performance: 5.013 ns/day, 4.788 hours/ns, 58.020 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.835 | 16.835 | 16.835 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.247 | 0.247 | 0.247 | 0.0 | 1.43 Other | | 0.0319 | | | 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: 151917 ave 151917 max 151917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151917 Ave neighs/atom = 75.9585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.597459027633, Press = 4.825800983982 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13617.694 -13617.694 -13688.169 -13688.169 272.74734 272.74734 31475.71 31475.71 -3006.661 -3006.661 20000 -13619.097 -13619.097 -13688.578 -13688.578 268.89867 268.89867 31430.631 31430.631 983.23572 983.23572 Loop time of 17.1114 on 1 procs for 1000 steps with 2000 atoms Performance: 5.049 ns/day, 4.753 hours/ns, 58.441 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 | 16.781 | 16.781 | 16.781 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071479 | 0.071479 | 0.071479 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22639 | 0.22639 | 0.22639 | 0.0 | 1.32 Other | | 0.03271 | | | 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: 150812 ave 150812 max 150812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150812 Ave neighs/atom = 75.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.754859860031, Press = 6.98144588952793 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13619.097 -13619.097 -13688.578 -13688.578 268.89867 268.89867 31430.631 31430.631 983.23572 983.23572 21000 -13618.634 -13618.634 -13688.542 -13688.542 270.55161 270.55161 31455.032 31455.032 -1361.419 -1361.419 Loop time of 17.0445 on 1 procs for 1000 steps with 2000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.670 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 | 16.795 | 16.795 | 16.795 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051176 | 0.051176 | 0.051176 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 1.09 Other | | 0.01172 | | | 0.07 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: 151494 ave 151494 max 151494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151494 Ave neighs/atom = 75.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.699089439668, Press = 5.31615156609361 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13618.634 -13618.634 -13688.542 -13688.542 270.55161 270.55161 31455.032 31455.032 -1361.419 -1361.419 22000 -13618.091 -13618.091 -13688.595 -13688.595 272.85984 272.85984 31409.683 31409.683 3026.4669 3026.4669 Loop time of 17.0716 on 1 procs for 1000 steps with 2000 atoms Performance: 5.061 ns/day, 4.742 hours/ns, 58.577 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 | 16.862 | 16.862 | 16.862 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051466 | 0.051466 | 0.051466 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.86 Other | | 0.01187 | | | 0.07 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: 151170 ave 151170 max 151170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151170 Ave neighs/atom = 75.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.646025790514, Press = 4.37793501787999 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13618.091 -13618.091 -13688.595 -13688.595 272.85984 272.85984 31409.683 31409.683 3026.4669 3026.4669 23000 -13619.467 -13619.467 -13689.517 -13689.517 271.09829 271.09829 31480.094 31480.094 -3697.4103 -3697.4103 Loop time of 15.4112 on 1 procs for 1000 steps with 2000 atoms Performance: 5.606 ns/day, 4.281 hours/ns, 64.888 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.187 | 15.187 | 15.187 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.08 Other | | 0.01192 | | | 0.08 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: 151804 ave 151804 max 151804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151804 Ave neighs/atom = 75.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.642049389431, Press = 2.17914444145521 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13619.467 -13619.467 -13689.517 -13689.517 271.09829 271.09829 31480.094 31480.094 -3697.4103 -3697.4103 24000 -13616.713 -13616.713 -13688.566 -13688.566 278.07733 278.07733 31437.966 31437.966 349.39696 349.39696 Loop time of 13.7065 on 1 procs for 1000 steps with 2000 atoms Performance: 6.304 ns/day, 3.807 hours/ns, 72.958 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.515 | 13.515 | 13.515 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05174 | 0.05174 | 0.05174 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.93 Other | | 0.0119 | | | 0.09 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: 150726 ave 150726 max 150726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150726 Ave neighs/atom = 75.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.650556347474, Press = 4.72785788123426 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13616.713 -13616.713 -13688.566 -13688.566 278.07733 278.07733 31437.966 31437.966 349.39696 349.39696 25000 -13619.034 -13619.034 -13692.542 -13692.542 284.48072 284.48072 31462.434 31462.434 -2677.0835 -2677.0835 Loop time of 15.588 on 1 procs for 1000 steps with 2000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.152 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.338 | 15.338 | 15.338 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12634 | 0.12634 | 0.12634 | 0.0 | 0.81 Other | | 0.01183 | | | 0.08 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: 151345 ave 151345 max 151345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151345 Ave neighs/atom = 75.6725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.654137444318, Press = 2.35447174818228 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13619.034 -13619.034 -13692.542 -13692.542 284.48072 284.48072 31462.434 31462.434 -2677.0835 -2677.0835 26000 -13623.245 -13623.245 -13692.375 -13692.375 267.53939 267.53939 31433.781 31433.781 -277.63807 -277.63807 Loop time of 15.4606 on 1 procs for 1000 steps with 2000 atoms Performance: 5.588 ns/day, 4.295 hours/ns, 64.680 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.171 | 15.171 | 15.171 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091485 | 0.091485 | 0.091485 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14637 | 0.14637 | 0.14637 | 0.0 | 0.95 Other | | 0.05185 | | | 0.34 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: 151107 ave 151107 max 151107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151107 Ave neighs/atom = 75.5535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.561016417211, Press = 7.14822765209001 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13623.245 -13623.245 -13692.375 -13692.375 267.53939 267.53939 31433.781 31433.781 -277.63807 -277.63807 27000 -13619.193 -13619.193 -13687.493 -13687.493 264.33032 264.33032 31463.4 31463.4 -1920.7768 -1920.7768 Loop time of 15.5255 on 1 procs for 1000 steps with 2000 atoms Performance: 5.565 ns/day, 4.313 hours/ns, 64.410 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.273 | 15.273 | 15.273 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073069 | 0.073069 | 0.073069 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16773 | 0.16773 | 0.16773 | 0.0 | 1.08 Other | | 0.01206 | | | 0.08 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: 151460 ave 151460 max 151460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151460 Ave neighs/atom = 75.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428753143791, Press = 4.4360797387253 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13619.193 -13619.193 -13687.493 -13687.493 264.33032 264.33032 31463.4 31463.4 -1920.7768 -1920.7768 28000 -13619.466 -13619.466 -13691.04 -13691.04 276.99864 276.99864 31431.087 31431.087 639.05215 639.05215 Loop time of 14.9094 on 1 procs for 1000 steps with 2000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.072 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.67 | 14.67 | 14.67 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05123 | 0.05123 | 0.05123 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17635 | 0.17635 | 0.17635 | 0.0 | 1.18 Other | | 0.01182 | | | 0.08 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: 151034 ave 151034 max 151034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151034 Ave neighs/atom = 75.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428951433706, Press = 3.97565175662828 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13619.466 -13619.466 -13691.04 -13691.04 276.99864 276.99864 31431.087 31431.087 639.05215 639.05215 29000 -13618.065 -13618.065 -13687.179 -13687.179 267.47645 267.47645 31446.567 31446.567 -177.5563 -177.5563 Loop time of 16.3175 on 1 procs for 1000 steps with 2000 atoms Performance: 5.295 ns/day, 4.533 hours/ns, 61.284 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.109 | 16.109 | 16.109 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031097 | 0.031097 | 0.031097 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 1.02 Other | | 0.0116 | | | 0.07 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: 151469 ave 151469 max 151469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151469 Ave neighs/atom = 75.7345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46115438952, Press = 2.61032778530913 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13618.065 -13618.065 -13687.179 -13687.179 267.47645 267.47645 31446.567 31446.567 -177.5563 -177.5563 30000 -13620.698 -13620.698 -13692.062 -13692.062 276.18857 276.18857 31387.022 31387.022 4234.0841 4234.0841 Loop time of 13.1705 on 1 procs for 1000 steps with 2000 atoms Performance: 6.560 ns/day, 3.658 hours/ns, 75.927 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031118 | 0.031118 | 0.031118 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086533 | 0.086533 | 0.086533 | 0.0 | 0.66 Other | | 0.03169 | | | 0.24 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: 151205 ave 151205 max 151205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151205 Ave neighs/atom = 75.6025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475146906581, Press = 3.57282280567295 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13620.698 -13620.698 -13692.062 -13692.062 276.18857 276.18857 31387.022 31387.022 4234.0841 4234.0841 31000 -13617.429 -13617.429 -13688.825 -13688.825 276.3131 276.3131 31452.447 31452.447 -807.17646 -807.17646 Loop time of 13.8196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.361 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.59 | 13.59 | 13.59 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030718 | 0.030718 | 0.030718 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.92 Other | | 0.072 | | | 0.52 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: 152189 ave 152189 max 152189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152189 Ave neighs/atom = 76.0945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479231056967, Press = 3.71253600067262 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13617.429 -13617.429 -13688.825 -13688.825 276.3131 276.3131 31452.447 31452.447 -807.17646 -807.17646 32000 -13621.588 -13621.588 -13690.408 -13690.408 266.34028 266.34028 31436.122 31436.122 167.73545 167.73545 Loop time of 14.2894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.046 ns/day, 3.969 hours/ns, 69.982 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.016 | 14.016 | 14.016 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091449 | 0.091449 | 0.091449 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16965 | 0.16965 | 0.16965 | 0.0 | 1.19 Other | | 0.01187 | | | 0.08 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: 151290 ave 151290 max 151290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151290 Ave neighs/atom = 75.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454620054961, Press = 2.04371440277019 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13621.588 -13621.588 -13690.408 -13690.408 266.34028 266.34028 31436.122 31436.122 167.73545 167.73545 33000 -13617.232 -13617.232 -13687.767 -13687.767 272.97535 272.97535 31452.204 31452.204 -503.75411 -503.75411 Loop time of 14.126 on 1 procs for 1000 steps with 2000 atoms Performance: 6.116 ns/day, 3.924 hours/ns, 70.792 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.875 | 13.875 | 13.875 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.90 Other | | 0.01172 | | | 0.08 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: 151400 ave 151400 max 151400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151400 Ave neighs/atom = 75.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448496311618, Press = 3.62576313408772 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13617.232 -13617.232 -13687.767 -13687.767 272.97535 272.97535 31452.204 31452.204 -503.75411 -503.75411 34000 -13620.897 -13620.897 -13690.927 -13690.927 271.02192 271.02192 31422.975 31422.975 1313.7407 1313.7407 Loop time of 12.7098 on 1 procs for 1000 steps with 2000 atoms Performance: 6.798 ns/day, 3.531 hours/ns, 78.679 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 | 12.48 | 12.48 | 12.48 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071339 | 0.071339 | 0.071339 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.16 Other | | 0.01188 | | | 0.09 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: 151115 ave 151115 max 151115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151115 Ave neighs/atom = 75.5575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456963775767, Press = 3.57239628981274 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13620.897 -13620.897 -13690.927 -13690.927 271.02192 271.02192 31422.975 31422.975 1313.7407 1313.7407 35000 -13615.13 -13615.13 -13686.119 -13686.119 274.73232 274.73232 31479.982 31479.982 -2764.0384 -2764.0384 Loop time of 12.9743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.659 ns/day, 3.604 hours/ns, 77.076 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.786 | 12.786 | 12.786 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14597 | 0.14597 | 0.14597 | 0.0 | 1.13 Other | | 0.01154 | | | 0.09 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: 151673 ave 151673 max 151673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151673 Ave neighs/atom = 75.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542399610853, Press = 0.83503921815486 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13615.13 -13615.13 -13686.119 -13686.119 274.73232 274.73232 31479.982 31479.982 -2764.0384 -2764.0384 36000 -13619.44 -13619.44 -13690.278 -13690.278 274.15138 274.15138 31404.065 31404.065 3016.8072 3016.8072 Loop time of 13.2198 on 1 procs for 1000 steps with 2000 atoms Performance: 6.536 ns/day, 3.672 hours/ns, 75.644 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071107 | 0.071107 | 0.071107 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.81 Other | | 0.01171 | | | 0.09 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: 150645 ave 150645 max 150645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150645 Ave neighs/atom = 75.3225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.560478568141, Press = 2.3362729451285 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13619.44 -13619.44 -13690.278 -13690.278 274.15138 274.15138 31404.065 31404.065 3016.8072 3016.8072 37000 -13616.373 -13616.373 -13688.931 -13688.931 280.80899 280.80899 31451.043 31451.043 -845.5083 -845.5083 Loop time of 12.0936 on 1 procs for 1000 steps with 2000 atoms Performance: 7.144 ns/day, 3.359 hours/ns, 82.688 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.865 | 11.865 | 11.865 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051049 | 0.051049 | 0.051049 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 1.37 Other | | 0.01179 | | | 0.10 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: 151936 ave 151936 max 151936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151936 Ave neighs/atom = 75.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.634578240446, Press = 2.10807083104774 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13616.373 -13616.373 -13688.931 -13688.931 280.80899 280.80899 31451.043 31451.043 -845.5083 -845.5083 38000 -13617.376 -13617.376 -13690.075 -13690.075 281.35319 281.35319 31447.263 31447.263 -912.10745 -912.10745 Loop time of 11.8103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.316 ns/day, 3.281 hours/ns, 84.672 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.643 | 11.643 | 11.643 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030991 | 0.030991 | 0.030991 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12483 | 0.12483 | 0.12483 | 0.0 | 1.06 Other | | 0.01147 | | | 0.10 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: 151154 ave 151154 max 151154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151154 Ave neighs/atom = 75.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.621166234211, Press = 4.02178753989307 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13617.376 -13617.376 -13690.075 -13690.075 281.35319 281.35319 31447.263 31447.263 -912.10745 -912.10745 39000 -13621.769 -13621.769 -13692.53 -13692.53 273.85102 273.85102 31419.606 31419.606 1415.3419 1415.3419 Loop time of 11.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.687 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.639 | 11.639 | 11.639 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031075 | 0.031075 | 0.031075 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12587 | 0.12587 | 0.12587 | 0.0 | 1.07 Other | | 0.01181 | | | 0.10 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: 151224 ave 151224 max 151224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151224 Ave neighs/atom = 75.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575662219824, Press = 2.21192471460407 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13621.769 -13621.769 -13692.53 -13692.53 273.85102 273.85102 31419.606 31419.606 1415.3419 1415.3419 40000 -13618.11 -13618.11 -13688.53 -13688.53 272.53408 272.53408 31418.318 31418.318 2037.021 2037.021 Loop time of 13.1473 on 1 procs for 1000 steps with 2000 atoms Performance: 6.572 ns/day, 3.652 hours/ns, 76.061 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031108 | 0.031108 | 0.031108 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18616 | 0.18616 | 0.18616 | 0.0 | 1.42 Other | | 0.01169 | | | 0.09 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: 151723 ave 151723 max 151723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151723 Ave neighs/atom = 75.8615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510508121111, Press = 4.26630452983444 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13618.11 -13618.11 -13688.53 -13688.53 272.53408 272.53408 31418.318 31418.318 2037.021 2037.021 41000 -13620.991 -13620.991 -13689.904 -13689.904 266.699 266.699 31457.028 31457.028 -1724.4965 -1724.4965 Loop time of 13.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.584 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 | 13.361 | 13.361 | 13.361 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05073 | 0.05073 | 0.05073 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14619 | 0.14619 | 0.14619 | 0.0 | 1.08 Other | | 0.03173 | | | 0.23 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: 151663 ave 151663 max 151663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151663 Ave neighs/atom = 75.8315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458183204178, Press = 2.28197682124188 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13620.991 -13620.991 -13689.904 -13689.904 266.699 266.699 31457.028 31457.028 -1724.4965 -1724.4965 42000 -13617.99 -13617.99 -13686.995 -13686.995 267.05686 267.05686 31471.102 31471.102 -2357.595 -2357.595 Loop time of 12.7499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.777 ns/day, 3.542 hours/ns, 78.432 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051065 | 0.051065 | 0.051065 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16632 | 0.16632 | 0.16632 | 0.0 | 1.30 Other | | 0.01165 | | | 0.09 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: 151054 ave 151054 max 151054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151054 Ave neighs/atom = 75.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437229152958, Press = 1.39934721175835 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13617.99 -13617.99 -13686.995 -13686.995 267.05686 267.05686 31471.102 31471.102 -2357.595 -2357.595 43000 -13619.385 -13619.385 -13690.374 -13690.374 274.73404 274.73404 31428.9 31428.9 777.86129 777.86129 Loop time of 11.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.687 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.58 | 11.58 | 11.58 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07064 | 0.07064 | 0.07064 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12548 | 0.12548 | 0.12548 | 0.0 | 1.06 Other | | 0.0316 | | | 0.27 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: 150973 ave 150973 max 150973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150973 Ave neighs/atom = 75.4865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370757188805, Press = 1.37945703040888 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13619.385 -13619.385 -13690.374 -13690.374 274.73404 274.73404 31428.9 31428.9 777.86129 777.86129 44000 -13620.029 -13620.029 -13690.458 -13690.458 272.56868 272.56868 31419.251 31419.251 1573.9055 1573.9055 Loop time of 13.3494 on 1 procs for 1000 steps with 2000 atoms Performance: 6.472 ns/day, 3.708 hours/ns, 74.910 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.201 | 13.201 | 13.201 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031246 | 0.031246 | 0.031246 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.79 Other | | 0.01176 | | | 0.09 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: 151534 ave 151534 max 151534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151534 Ave neighs/atom = 75.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36249059157, Press = 1.17475471766818 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13620.029 -13620.029 -13690.458 -13690.458 272.56868 272.56868 31419.251 31419.251 1573.9055 1573.9055 45000 -13620.103 -13620.103 -13691.674 -13691.674 276.987 276.987 31429.709 31429.709 665.40998 665.40998 Loop time of 13.0734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.491 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031349 | 0.031349 | 0.031349 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.81 Other | | 0.01164 | | | 0.09 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: 151713 ave 151713 max 151713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151713 Ave neighs/atom = 75.8565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353950712312, Press = 2.82176574785852 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13620.103 -13620.103 -13691.674 -13691.674 276.987 276.987 31429.709 31429.709 665.40998 665.40998 46000 -13617.51 -13617.51 -13688.972 -13688.972 276.56265 276.56265 31472.975 31472.975 -2793.2966 -2793.2966 Loop time of 13.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 6.172 ns/day, 3.889 hours/ns, 71.431 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.759 | 13.759 | 13.759 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1778 | 0.1778 | 0.1778 | 0.0 | 1.27 Other | | 0.03153 | | | 0.23 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: 151567 ave 151567 max 151567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151567 Ave neighs/atom = 75.7835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425383152624, Press = 2.39607416113646 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13617.51 -13617.51 -13688.972 -13688.972 276.56265 276.56265 31472.975 31472.975 -2793.2966 -2793.2966 47000 -13620.032 -13620.032 -13688.972 -13688.972 266.80497 266.80497 31417.298 31417.298 1839.2582 1839.2582 Loop time of 13.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 6.585 ns/day, 3.644 hours/ns, 76.220 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.96 Other | | 0.02829 | | | 0.22 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: 150852 ave 150852 max 150852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150852 Ave neighs/atom = 75.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410125794323, Press = 2.11133647292762 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13620.032 -13620.032 -13688.972 -13688.972 266.80497 266.80497 31417.298 31417.298 1839.2582 1839.2582 48000 -13615.699 -13615.699 -13687.95 -13687.95 279.61958 279.61958 31413.784 31413.784 3002.4743 3002.4743 Loop time of 12.5457 on 1 procs for 1000 steps with 2000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.709 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.393 | 12.393 | 12.393 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03038 | 0.03038 | 0.03038 | 0.0 | 0.24 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.88 Other | | 0.01155 | | | 0.09 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: 151749 ave 151749 max 151749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151749 Ave neighs/atom = 75.8745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454828288885, Press = 1.12593128010507 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13615.699 -13615.699 -13687.95 -13687.95 279.61958 279.61958 31413.784 31413.784 3002.4743 3002.4743 49000 -13619.357 -13619.357 -13688.347 -13688.347 266.99782 266.99782 31444.49 31444.49 -165.47003 -165.47003 Loop time of 13.1692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.561 ns/day, 3.658 hours/ns, 75.935 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.94 | 12.94 | 12.94 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090542 | 0.090542 | 0.090542 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12725 | 0.12725 | 0.12725 | 0.0 | 0.97 Other | | 0.01164 | | | 0.09 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: 151802 ave 151802 max 151802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151802 Ave neighs/atom = 75.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448195955728, Press = 2.48833266579513 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13619.357 -13619.357 -13688.347 -13688.347 266.99782 266.99782 31444.49 31444.49 -165.47003 -165.47003 50000 -13619.183 -13619.183 -13689.315 -13689.315 271.41547 271.41547 31441.677 31441.677 -36.520037 -36.520037 Loop time of 14.8232 on 1 procs for 1000 steps with 2000 atoms Performance: 5.829 ns/day, 4.118 hours/ns, 67.462 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.99 Other | | 0.03164 | | | 0.21 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: 151234 ave 151234 max 151234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151234 Ave neighs/atom = 75.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432338269792, Press = 0.568837497031131 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13619.183 -13619.183 -13689.315 -13689.315 271.41547 271.41547 31441.677 31441.677 -36.520037 -36.520037 51000 -13617.299 -13617.299 -13689.463 -13689.463 279.28013 279.28013 31460.75 31460.75 -1939.8045 -1939.8045 Loop time of 14.1858 on 1 procs for 1000 steps with 2000 atoms Performance: 6.091 ns/day, 3.940 hours/ns, 70.493 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.937 | 13.937 | 13.937 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050348 | 0.050348 | 0.050348 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18729 | 0.18729 | 0.18729 | 0.0 | 1.32 Other | | 0.01151 | | | 0.08 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: 151354 ave 151354 max 151354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151354 Ave neighs/atom = 75.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43147830804, Press = 0.655674224435252 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13617.299 -13617.299 -13689.463 -13689.463 279.28013 279.28013 31460.75 31460.75 -1939.8045 -1939.8045 52000 -13619.88 -13619.88 -13691.43 -13691.43 276.90769 276.90769 31448.499 31448.499 -1179.5498 -1179.5498 Loop time of 13.5583 on 1 procs for 1000 steps with 2000 atoms Performance: 6.372 ns/day, 3.766 hours/ns, 73.756 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090425 | 0.090425 | 0.090425 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 1.09 Other | | 0.03149 | | | 0.23 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: 151018 ave 151018 max 151018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151018 Ave neighs/atom = 75.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402864325365, Press = 1.45386370118471 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13619.88 -13619.88 -13691.43 -13691.43 276.90769 276.90769 31448.499 31448.499 -1179.5498 -1179.5498 53000 -13619.315 -13619.315 -13689 -13689 269.68777 269.68777 31454.978 31454.978 -1355.477 -1355.477 Loop time of 14.5861 on 1 procs for 1000 steps with 2000 atoms Performance: 5.923 ns/day, 4.052 hours/ns, 68.558 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.376 | 14.376 | 14.376 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030431 | 0.030431 | 0.030431 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16785 | 0.16785 | 0.16785 | 0.0 | 1.15 Other | | 0.01166 | | | 0.08 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: 151191 ave 151191 max 151191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151191 Ave neighs/atom = 75.5955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38017929934, Press = 1.89390802618744 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13619.315 -13619.315 -13689 -13689 269.68777 269.68777 31454.978 31454.978 -1355.477 -1355.477 54000 -13620.649 -13620.649 -13690.137 -13690.137 268.92574 268.92574 31433.597 31433.597 392.64182 392.64182 Loop time of 15.0489 on 1 procs for 1000 steps with 2000 atoms Performance: 5.741 ns/day, 4.180 hours/ns, 66.450 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030769 | 0.030769 | 0.030769 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.72 Other | | 0.05171 | | | 0.34 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: 151080 ave 151080 max 151080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151080 Ave neighs/atom = 75.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345152320595, Press = 1.9307123211116 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13620.649 -13620.649 -13690.137 -13690.137 268.92574 268.92574 31433.597 31433.597 392.64182 392.64182 55000 -13619.409 -13619.409 -13690.462 -13690.462 274.98089 274.98089 31422.719 31422.719 1436.7989 1436.7989 Loop time of 15.3207 on 1 procs for 1000 steps with 2000 atoms Performance: 5.639 ns/day, 4.256 hours/ns, 65.271 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.061 | 15.061 | 15.061 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070517 | 0.070517 | 0.070517 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17715 | 0.17715 | 0.17715 | 0.0 | 1.16 Other | | 0.01157 | | | 0.08 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: 151384 ave 151384 max 151384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151384 Ave neighs/atom = 75.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33881225832, Press = 1.20796250407078 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13619.409 -13619.409 -13690.462 -13690.462 274.98089 274.98089 31422.719 31422.719 1436.7989 1436.7989 56000 -13617.812 -13617.812 -13688.28 -13688.28 272.71701 272.71701 31467.433 31467.433 -2222.5511 -2222.5511 Loop time of 12.5113 on 1 procs for 1000 steps with 2000 atoms Performance: 6.906 ns/day, 3.475 hours/ns, 79.928 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.313 | 12.313 | 12.313 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060429 | 0.060429 | 0.060429 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12623 | 0.12623 | 0.12623 | 0.0 | 1.01 Other | | 0.01164 | | | 0.09 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: 151568 ave 151568 max 151568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151568 Ave neighs/atom = 75.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.27554687502, Press = 2.32936524631266 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13617.812 -13617.812 -13688.28 -13688.28 272.71701 272.71701 31467.433 31467.433 -2222.5511 -2222.5511 57000 -13620.227 -13620.227 -13690.465 -13690.465 271.82664 271.82664 31435.7 31435.7 298.41758 298.41758 Loop time of 16.105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.365 ns/day, 4.474 hours/ns, 62.092 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.875 | 15.875 | 15.875 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070683 | 0.070683 | 0.070683 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12715 | 0.12715 | 0.12715 | 0.0 | 0.79 Other | | 0.03168 | | | 0.20 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: 150943 ave 150943 max 150943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150943 Ave neighs/atom = 75.4715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.27084743359, Press = 1.63122028422626 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13620.227 -13620.227 -13690.465 -13690.465 271.82664 271.82664 31435.7 31435.7 298.41758 298.41758 58000 -13616.154 -13616.154 -13689.74 -13689.74 284.78517 284.78517 31457.033 31457.033 -1477.8573 -1477.8573 Loop time of 14.0173 on 1 procs for 1000 steps with 2000 atoms Performance: 6.164 ns/day, 3.894 hours/ns, 71.340 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030466 | 0.030466 | 0.030466 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.76 Other | | 0.01174 | | | 0.08 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: 151447 ave 151447 max 151447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151447 Ave neighs/atom = 75.7235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.278553354447, Press = 1.66687798941075 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13616.154 -13616.154 -13689.74 -13689.74 284.78517 284.78517 31457.033 31457.033 -1477.8573 -1477.8573 59000 -13619.173 -13619.173 -13690.787 -13690.787 277.15258 277.15258 31420.578 31420.578 1360.2632 1360.2632 Loop time of 14.1217 on 1 procs for 1000 steps with 2000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.813 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.942 | 13.942 | 13.942 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030469 | 0.030469 | 0.030469 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13788 | 0.13788 | 0.13788 | 0.0 | 0.98 Other | | 0.01174 | | | 0.08 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: 151045 ave 151045 max 151045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151045 Ave neighs/atom = 75.5225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323330482663, Press = 2.05525883401096 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13619.173 -13619.173 -13690.787 -13690.787 277.15258 277.15258 31420.578 31420.578 1360.2632 1360.2632 60000 -13617.909 -13617.909 -13690.258 -13690.258 279.99833 279.99833 31440.569 31440.569 -253.10768 -253.10768 Loop time of 14.9333 on 1 procs for 1000 steps with 2000 atoms Performance: 5.786 ns/day, 4.148 hours/ns, 66.964 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.724 | 14.724 | 14.724 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070476 | 0.070476 | 0.070476 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.107 | 0.107 | 0.107 | 0.0 | 0.72 Other | | 0.03151 | | | 0.21 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: 151503 ave 151503 max 151503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151503 Ave neighs/atom = 75.7515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.317185915316, Press = 1.19299428543036 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13617.909 -13617.909 -13690.258 -13690.258 279.99833 279.99833 31440.569 31440.569 -253.10768 -253.10768 61000 -13619.511 -13619.511 -13690.848 -13690.848 276.08075 276.08075 31418.699 31418.699 1784.1662 1784.1662 Loop time of 13.7921 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.831 hours/ns, 72.505 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.563 | 13.563 | 13.563 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030615 | 0.030615 | 0.030615 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.187 | 0.187 | 0.187 | 0.0 | 1.36 Other | | 0.01156 | | | 0.08 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: 151380 ave 151380 max 151380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151380 Ave neighs/atom = 75.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31809220839, Press = 1.0090445611361 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13619.511 -13619.511 -13690.848 -13690.848 276.08075 276.08075 31418.699 31418.699 1784.1662 1784.1662 62000 -13616.037 -13616.037 -13688.637 -13688.637 280.97208 280.97208 31463.45 31463.45 -1924.3347 -1924.3347 Loop time of 13.1659 on 1 procs for 1000 steps with 2000 atoms Performance: 6.562 ns/day, 3.657 hours/ns, 75.954 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.967 | 12.967 | 12.967 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030686 | 0.030686 | 0.030686 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14666 | 0.14666 | 0.14666 | 0.0 | 1.11 Other | | 0.02159 | | | 0.16 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: 151637 ave 151637 max 151637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151637 Ave neighs/atom = 75.8185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.334563106448, Press = 0.925459106337524 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13616.037 -13616.037 -13688.637 -13688.637 280.97208 280.97208 31463.45 31463.45 -1924.3347 -1924.3347 63000 -13619.079 -13619.079 -13691.261 -13691.261 279.35265 279.35265 31430.643 31430.643 563.56277 563.56277 Loop time of 14.3283 on 1 procs for 1000 steps with 2000 atoms Performance: 6.030 ns/day, 3.980 hours/ns, 69.792 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090407 | 0.090407 | 0.090407 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14819 | 0.14819 | 0.14819 | 0.0 | 1.03 Other | | 0.01151 | | | 0.08 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: 150923 ave 150923 max 150923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150923 Ave neighs/atom = 75.4615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319162596757, Press = 1.64740357958165 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13619.079 -13619.079 -13691.261 -13691.261 279.35265 279.35265 31430.643 31430.643 563.56277 563.56277 64000 -13618.955 -13618.955 -13689.631 -13689.631 273.5249 273.5249 31479.925 31479.925 -3659.7103 -3659.7103 Loop time of 14.0101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.377 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046977 | 0.046977 | 0.046977 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 1.05 Other | | 0.01157 | | | 0.08 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: 151492 ave 151492 max 151492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151492 Ave neighs/atom = 75.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.286845302128, Press = 2.21272110444671 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13618.955 -13618.955 -13689.631 -13689.631 273.5249 273.5249 31479.925 31479.925 -3659.7103 -3659.7103 65000 -13618.497 -13618.497 -13690.063 -13690.063 276.96617 276.96617 31454.723 31454.723 -1380.8764 -1380.8764 Loop time of 12.9627 on 1 procs for 1000 steps with 2000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.145 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.734 | 12.734 | 12.734 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03027 | 0.03027 | 0.03027 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14647 | 0.14647 | 0.14647 | 0.0 | 1.13 Other | | 0.05155 | | | 0.40 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: 150758 ave 150758 max 150758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150758 Ave neighs/atom = 75.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.243465980201, Press = 0.932205214416921 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13618.497 -13618.497 -13690.063 -13690.063 276.96617 276.96617 31454.723 31454.723 -1380.8764 -1380.8764 66000 -13621.238 -13621.238 -13692.271 -13692.271 274.905 274.905 31415.538 31415.538 1829.6847 1829.6847 Loop time of 11.7929 on 1 procs for 1000 steps with 2000 atoms Performance: 7.326 ns/day, 3.276 hours/ns, 84.797 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.625 | 11.625 | 11.625 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030227 | 0.030227 | 0.030227 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1264 | 0.1264 | 0.1264 | 0.0 | 1.07 Other | | 0.01146 | | | 0.10 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: 151098 ave 151098 max 151098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151098 Ave neighs/atom = 75.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.231133239505, Press = 1.41422623487891 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13621.238 -13621.238 -13692.271 -13692.271 274.905 274.905 31415.538 31415.538 1829.6847 1829.6847 67000 -13616.977 -13616.977 -13686.817 -13686.817 270.28707 270.28707 31452.086 31452.086 -451.95675 -451.95675 Loop time of 13.0137 on 1 procs for 1000 steps with 2000 atoms Performance: 6.639 ns/day, 3.615 hours/ns, 76.842 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.805 | 12.805 | 12.805 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050426 | 0.050426 | 0.050426 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 1.13 Other | | 0.01142 | | | 0.09 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: 151740 ave 151740 max 151740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151740 Ave neighs/atom = 75.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216050631914, Press = 1.10050605120607 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13616.977 -13616.977 -13686.817 -13686.817 270.28707 270.28707 31452.086 31452.086 -451.95675 -451.95675 68000 -13620.69 -13620.69 -13691.756 -13691.756 275.03019 275.03019 31433.724 31433.724 94.204081 94.204081 Loop time of 13.8392 on 1 procs for 1000 steps with 2000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.259 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.623 | 13.623 | 13.623 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068143 | 0.068143 | 0.068143 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13686 | 0.13686 | 0.13686 | 0.0 | 0.99 Other | | 0.01157 | | | 0.08 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: 151142 ave 151142 max 151142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151142 Ave neighs/atom = 75.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197414357649, Press = 0.93865858548781 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13620.69 -13620.69 -13691.756 -13691.756 275.03019 275.03019 31433.724 31433.724 94.204081 94.204081 69000 -13618.718 -13618.718 -13689.303 -13689.303 273.17074 273.17074 31473.653 31473.653 -2861.4042 -2861.4042 Loop time of 13.5998 on 1 procs for 1000 steps with 2000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.530 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.411 | 13.411 | 13.411 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.93 Other | | 0.03157 | | | 0.23 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: 151535 ave 151535 max 151535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151535 Ave neighs/atom = 75.7675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187610191059, Press = 1.70886025797769 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13618.718 -13618.718 -13689.303 -13689.303 273.17074 273.17074 31473.653 31473.653 -2861.4042 -2861.4042 70000 -13622.369 -13622.369 -13690.486 -13690.486 263.61941 263.61941 31439.566 31439.566 -103.33742 -103.33742 Loop time of 13.5803 on 1 procs for 1000 steps with 2000 atoms Performance: 6.362 ns/day, 3.772 hours/ns, 73.636 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.371 | 13.371 | 13.371 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030592 | 0.030592 | 0.030592 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.08 Other | | 0.03156 | | | 0.23 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: 150895 ave 150895 max 150895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150895 Ave neighs/atom = 75.4475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.143701641847, Press = 0.777936639568941 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13622.369 -13622.369 -13690.486 -13690.486 263.61941 263.61941 31439.566 31439.566 -103.33742 -103.33742 71000 -13618.093 -13618.093 -13688.41 -13688.41 272.13397 272.13397 31443.478 31443.478 148.63096 148.63096 Loop time of 14.5454 on 1 procs for 1000 steps with 2000 atoms Performance: 5.940 ns/day, 4.040 hours/ns, 68.750 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 | 14.261 | 14.261 | 14.261 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070812 | 0.070812 | 0.070812 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20207 | 0.20207 | 0.20207 | 0.0 | 1.39 Other | | 0.01166 | | | 0.08 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: 151411 ave 151411 max 151411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151411 Ave neighs/atom = 75.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.132287633304, Press = 1.19340441912529 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13618.093 -13618.093 -13688.41 -13688.41 272.13397 272.13397 31443.478 31443.478 148.63096 148.63096 72000 -13621.404 -13621.404 -13690.547 -13690.547 267.59375 267.59375 31426.428 31426.428 1106.6222 1106.6222 Loop time of 15.0326 on 1 procs for 1000 steps with 2000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.522 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070602 | 0.070602 | 0.070602 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 1.11 Other | | 0.01166 | | | 0.08 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: 151413 ave 151413 max 151413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151413 Ave neighs/atom = 75.7065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111064588974, Press = 1.04914290977688 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13621.404 -13621.404 -13690.547 -13690.547 267.59375 267.59375 31426.428 31426.428 1106.6222 1106.6222 73000 -13615.753 -13615.753 -13689.138 -13689.138 284.00654 284.00654 31433.76 31433.76 1001.6144 1001.6144 Loop time of 15.7443 on 1 procs for 1000 steps with 2000 atoms Performance: 5.488 ns/day, 4.373 hours/ns, 63.515 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 | 15.455 | 15.455 | 15.455 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070615 | 0.070615 | 0.070615 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 1.19 Other | | 0.03159 | | | 0.20 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: 151529 ave 151529 max 151529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151529 Ave neighs/atom = 75.7645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.138611153937, Press = 1.84602752496308 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13615.753 -13615.753 -13689.138 -13689.138 284.00654 284.00654 31433.76 31433.76 1001.6144 1001.6144 74000 -13619.512 -13619.512 -13688.635 -13688.635 267.51237 267.51237 31427.477 31427.477 1461.978 1461.978 Loop time of 13.4323 on 1 procs for 1000 steps with 2000 atoms Performance: 6.432 ns/day, 3.731 hours/ns, 74.447 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030108 | 0.030108 | 0.030108 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14683 | 0.14683 | 0.14683 | 0.0 | 1.09 Other | | 0.01133 | | | 0.08 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: 151478 ave 151478 max 151478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151478 Ave neighs/atom = 75.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161578776532, Press = 1.85569412897531 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13619.512 -13619.512 -13688.635 -13688.635 267.51237 267.51237 31427.477 31427.477 1461.978 1461.978 75000 -13619.185 -13619.185 -13689.252 -13689.252 271.16614 271.16614 31443.367 31443.367 -258.79533 -258.79533 Loop time of 14.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 5.812 ns/day, 4.129 hours/ns, 67.269 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.717 | 14.717 | 14.717 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050323 | 0.050323 | 0.050323 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086986 | 0.086986 | 0.086986 | 0.0 | 0.59 Other | | 0.01164 | | | 0.08 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: 151546 ave 151546 max 151546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151546 Ave neighs/atom = 75.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170692636064, Press = 0.351962270738267 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13619.185 -13619.185 -13689.252 -13689.252 271.16614 271.16614 31443.367 31443.367 -258.79533 -258.79533 76000 -13619.426 -13619.426 -13690.515 -13690.515 275.12193 275.12193 31425.407 31425.407 1233.1317 1233.1317 Loop time of 12.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.715 ns/day, 3.574 hours/ns, 77.721 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.67 | 12.67 | 12.67 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070479 | 0.070479 | 0.070479 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.89 Other | | 0.01153 | | | 0.09 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: 151230 ave 151230 max 151230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151230 Ave neighs/atom = 75.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137337207832, Press = 0.623263740249216 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13619.426 -13619.426 -13690.515 -13690.515 275.12193 275.12193 31425.407 31425.407 1233.1317 1233.1317 77000 -13619.642 -13619.642 -13691.418 -13691.418 277.77935 277.77935 31443.601 31443.601 -611.18394 -611.18394 Loop time of 13.0404 on 1 procs for 1000 steps with 2000 atoms Performance: 6.626 ns/day, 3.622 hours/ns, 76.685 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.879 | 12.879 | 12.879 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031639 | 0.031639 | 0.031639 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.91 Other | | 0.01151 | | | 0.09 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: 151617 ave 151617 max 151617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151617 Ave neighs/atom = 75.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.130388393182, Press = 1.29251631931361 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13619.642 -13619.642 -13691.418 -13691.418 277.77935 277.77935 31443.601 31443.601 -611.18394 -611.18394 78000 -13617.149 -13617.149 -13689.014 -13689.014 278.1277 278.1277 31461.856 31461.856 -1525.4708 -1525.4708 Loop time of 13.4066 on 1 procs for 1000 steps with 2000 atoms Performance: 6.445 ns/day, 3.724 hours/ns, 74.590 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.207 | 13.207 | 13.207 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050448 | 0.050448 | 0.050448 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1376 | 0.1376 | 0.1376 | 0.0 | 1.03 Other | | 0.01158 | | | 0.09 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: 151292 ave 151292 max 151292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151292 Ave neighs/atom = 75.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.125092034733, Press = 1.42055402970987 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13617.149 -13617.149 -13689.014 -13689.014 278.1277 278.1277 31461.856 31461.856 -1525.4708 -1525.4708 79000 -13620.452 -13620.452 -13688.66 -13688.66 263.97283 263.97283 31437.033 31437.033 650.5294 650.5294 Loop time of 13.6842 on 1 procs for 1000 steps with 2000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.077 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080498 | 0.080498 | 0.080498 | 0.0 | 0.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 1.09 Other | | 0.01187 | | | 0.09 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: 151019 ave 151019 max 151019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151019 Ave neighs/atom = 75.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.151183245133, Press = 0.724429174573746 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13620.452 -13620.452 -13688.66 -13688.66 263.97283 263.97283 31437.033 31437.033 650.5294 650.5294 80000 -13615.875 -13615.875 -13686.952 -13686.952 275.07408 275.07408 31438.672 31438.672 747.55888 747.55888 Loop time of 13.8598 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.151 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.651 | 13.651 | 13.651 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050303 | 0.050303 | 0.050303 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 1.06 Other | | 0.01147 | | | 0.08 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: 151355 ave 151355 max 151355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151355 Ave neighs/atom = 75.6775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177951358432, Press = 0.6177358419676 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13615.875 -13615.875 -13686.952 -13686.952 275.07408 275.07408 31438.672 31438.672 747.55888 747.55888 81000 -13620.456 -13620.456 -13692.185 -13692.185 277.59844 277.59844 31425.421 31425.421 892.20068 892.20068 Loop time of 14.6888 on 1 procs for 1000 steps with 2000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.079 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050597 | 0.050597 | 0.050597 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.73 Other | | 0.03168 | | | 0.22 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: 151404 ave 151404 max 151404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151404 Ave neighs/atom = 75.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198898833911, Press = 1.26583469352462 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13620.456 -13620.456 -13692.185 -13692.185 277.59844 277.59844 31425.421 31425.421 892.20068 892.20068 82000 -13622.567 -13622.567 -13691.519 -13691.519 266.85348 266.85348 31479.182 31479.182 -3925.7645 -3925.7645 Loop time of 14.5511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.723 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050295 | 0.050295 | 0.050295 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2781 | 0.2781 | 0.2781 | 0.0 | 1.91 Other | | 0.01152 | | | 0.08 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: 151542 ave 151542 max 151542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151542 Ave neighs/atom = 75.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197992710639, Press = 1.37134180505841 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13622.567 -13622.567 -13691.519 -13691.519 266.85348 266.85348 31479.182 31479.182 -3925.7645 -3925.7645 83000 -13618.439 -13618.439 -13690.951 -13690.951 280.62828 280.62828 31452.056 31452.056 -1292.8537 -1292.8537 Loop time of 14.014 on 1 procs for 1000 steps with 2000 atoms Performance: 6.165 ns/day, 3.893 hours/ns, 71.357 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 | 13.765 | 13.765 | 13.765 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050196 | 0.050196 | 0.050196 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18749 | 0.18749 | 0.18749 | 0.0 | 1.34 Other | | 0.0115 | | | 0.08 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: 150765 ave 150765 max 150765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150765 Ave neighs/atom = 75.3825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.173930165732, Press = 0.946144200721042 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13618.439 -13618.439 -13690.951 -13690.951 280.62828 280.62828 31452.056 31452.056 -1292.8537 -1292.8537 84000 -13622.401 -13622.401 -13690.798 -13690.798 264.70217 264.70217 31441.062 31441.062 -396.78731 -396.78731 Loop time of 14.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 5.966 ns/day, 4.023 hours/ns, 69.056 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.303 | 14.303 | 14.303 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050123 | 0.050123 | 0.050123 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11603 | 0.11603 | 0.11603 | 0.0 | 0.80 Other | | 0.01157 | | | 0.08 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: 151198 ave 151198 max 151198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151198 Ave neighs/atom = 75.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141086636821, Press = 1.60006882730009 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13622.401 -13622.401 -13690.798 -13690.798 264.70217 264.70217 31441.062 31441.062 -396.78731 -396.78731 85000 -13620.307 -13620.307 -13689.571 -13689.571 268.06043 268.06043 31446.048 31446.048 -574.04927 -574.04927 Loop time of 14.733 on 1 procs for 1000 steps with 2000 atoms Performance: 5.864 ns/day, 4.092 hours/ns, 67.875 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.504 | 14.504 | 14.504 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030376 | 0.030376 | 0.030376 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18698 | 0.18698 | 0.18698 | 0.0 | 1.27 Other | | 0.01152 | | | 0.08 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: 151367 ave 151367 max 151367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151367 Ave neighs/atom = 75.6835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.136485042056, Press = 0.685368353089063 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13620.307 -13620.307 -13689.571 -13689.571 268.06043 268.06043 31446.048 31446.048 -574.04927 -574.04927 86000 -13616.9 -13616.9 -13690.17 -13690.17 283.56149 283.56149 31432.424 31432.424 699.63189 699.63189 Loop time of 14.3658 on 1 procs for 1000 steps with 2000 atoms Performance: 6.014 ns/day, 3.991 hours/ns, 69.610 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 | 14.187 | 14.187 | 14.187 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030226 | 0.030226 | 0.030226 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1371 | 0.1371 | 0.1371 | 0.0 | 0.95 Other | | 0.01152 | | | 0.08 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: 151404 ave 151404 max 151404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151404 Ave neighs/atom = 75.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.14152107543, Press = 0.752613744072112 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13616.9 -13616.9 -13690.17 -13690.17 283.56149 283.56149 31432.424 31432.424 699.63189 699.63189 87000 -13619.017 -13619.017 -13691.352 -13691.352 279.9434 279.9434 31448.192 31448.192 -976.13791 -976.13791 Loop time of 13.5547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.374 ns/day, 3.765 hours/ns, 73.775 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.347 | 13.347 | 13.347 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050325 | 0.050325 | 0.050325 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 1.08 Other | | 0.01161 | | | 0.09 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: 151451 ave 151451 max 151451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151451 Ave neighs/atom = 75.7255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.139767416054, Press = 0.946002975724641 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13619.017 -13619.017 -13691.352 -13691.352 279.9434 279.9434 31448.192 31448.192 -976.13791 -976.13791 88000 -13618.584 -13618.584 -13690.747 -13690.747 279.27945 279.27945 31435.921 31435.921 309.17493 309.17493 Loop time of 12.8899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.703 ns/day, 3.581 hours/ns, 77.580 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.662 | 12.662 | 12.662 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16646 | 0.16646 | 0.16646 | 0.0 | 1.29 Other | | 0.03137 | | | 0.24 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: 151246 ave 151246 max 151246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151246 Ave neighs/atom = 75.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163161520077, Press = 1.26412519585052 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13618.584 -13618.584 -13690.747 -13690.747 279.27945 279.27945 31435.921 31435.921 309.17493 309.17493 89000 -13618.239 -13618.239 -13688.164 -13688.164 270.61542 270.61542 31438.328 31438.328 753.2004 753.2004 Loop time of 13.5623 on 1 procs for 1000 steps with 2000 atoms Performance: 6.371 ns/day, 3.767 hours/ns, 73.734 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.394 | 13.394 | 13.394 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.93 Other | | 0.0117 | | | 0.09 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: 151397 ave 151397 max 151397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151397 Ave neighs/atom = 75.6985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170469113699, Press = 0.779282771301933 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13618.239 -13618.239 -13688.164 -13688.164 270.61542 270.61542 31438.328 31438.328 753.2004 753.2004 90000 -13621.706 -13621.706 -13691.55 -13691.55 270.30312 270.30312 31443.485 31443.485 -810.91979 -810.91979 Loop time of 14.4103 on 1 procs for 1000 steps with 2000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.395 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 | 14.177 | 14.177 | 14.177 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050485 | 0.050485 | 0.050485 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17137 | 0.17137 | 0.17137 | 0.0 | 1.19 Other | | 0.0116 | | | 0.08 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: 151390 ave 151390 max 151390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151390 Ave neighs/atom = 75.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193937755858, Press = 0.227079221462595 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13621.706 -13621.706 -13691.55 -13691.55 270.30312 270.30312 31443.485 31443.485 -810.91979 -810.91979 91000 -13618.376 -13618.376 -13688.408 -13688.408 271.02823 271.02823 31436.542 31436.542 787.35606 787.35606 Loop time of 13.8154 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.383 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.605 | 13.605 | 13.605 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030565 | 0.030565 | 0.030565 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16796 | 0.16796 | 0.16796 | 0.0 | 1.22 Other | | 0.01158 | | | 0.08 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: 151298 ave 151298 max 151298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151298 Ave neighs/atom = 75.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193967159165, Press = 0.691693533669718 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13618.376 -13618.376 -13688.408 -13688.408 271.02823 271.02823 31436.542 31436.542 787.35606 787.35606 92000 -13621.018 -13621.018 -13691.229 -13691.229 271.72201 271.72201 31439.695 31439.695 -349.55369 -349.55369 Loop time of 13.9579 on 1 procs for 1000 steps with 2000 atoms Performance: 6.190 ns/day, 3.877 hours/ns, 71.644 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.709 | 13.709 | 13.709 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050275 | 0.050275 | 0.050275 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18681 | 0.18681 | 0.18681 | 0.0 | 1.34 Other | | 0.01145 | | | 0.08 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: 151474 ave 151474 max 151474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151474 Ave neighs/atom = 75.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186170119333, Press = 0.508185605040492 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13621.018 -13621.018 -13691.229 -13691.229 271.72201 271.72201 31439.695 31439.695 -349.55369 -349.55369 93000 -13618.701 -13618.701 -13689.352 -13689.352 273.42725 273.42725 31442.679 31442.679 65.074094 65.074094 Loop time of 14.2168 on 1 procs for 1000 steps with 2000 atoms Performance: 6.077 ns/day, 3.949 hours/ns, 70.339 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.988 | 13.988 | 13.988 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050253 | 0.050253 | 0.050253 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 1.18 Other | | 0.01135 | | | 0.08 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: 151414 ave 151414 max 151414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151414 Ave neighs/atom = 75.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212695932934, Press = 1.19020193001275 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13618.701 -13618.701 -13689.352 -13689.352 273.42725 273.42725 31442.679 31442.679 65.074094 65.074094 94000 -13618.552 -13618.552 -13689.921 -13689.921 276.20537 276.20537 31452.94 31452.94 -1272.6621 -1272.6621 Loop time of 13.6556 on 1 procs for 1000 steps with 2000 atoms Performance: 6.327 ns/day, 3.793 hours/ns, 73.230 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.506 | 13.506 | 13.506 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.79 Other | | 0.01147 | | | 0.08 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: 151305 ave 151305 max 151305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151305 Ave neighs/atom = 75.6525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206648002066, Press = 0.750093094888111 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13618.552 -13618.552 -13689.921 -13689.921 276.20537 276.20537 31452.94 31452.94 -1272.6621 -1272.6621 95000 -13622.457 -13622.457 -13691.786 -13691.786 268.31181 268.31181 31419.294 31419.294 1509.0079 1509.0079 Loop time of 14.2767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.052 ns/day, 3.966 hours/ns, 70.044 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.067 | 14.067 | 14.067 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070732 | 0.070732 | 0.070732 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.75 Other | | 0.03166 | | | 0.22 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: 151118 ave 151118 max 151118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151118 Ave neighs/atom = 75.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191080264261, Press = 1.04762546091796 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13622.457 -13622.457 -13691.786 -13691.786 268.31181 268.31181 31419.294 31419.294 1509.0079 1509.0079 96000 -13617.373 -13617.373 -13687.865 -13687.865 272.81354 272.81354 31463.445 31463.445 -1522.8118 -1522.8118 Loop time of 13.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.820 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.756 | 13.756 | 13.756 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12652 | 0.12652 | 0.12652 | 0.0 | 0.91 Other | | 0.0115 | | | 0.08 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: 151650 ave 151650 max 151650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151650 Ave neighs/atom = 75.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181099447345, Press = 0.97795756688513 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13617.373 -13617.373 -13687.865 -13687.865 272.81354 272.81354 31463.445 31463.445 -1522.8118 -1522.8118 97000 -13616.34 -13616.34 -13687.106 -13687.106 273.87124 273.87124 31487.042 31487.042 -3715.1089 -3715.1089 Loop time of 14.7529 on 1 procs for 1000 steps with 2000 atoms Performance: 5.856 ns/day, 4.098 hours/ns, 67.783 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.604 | 14.604 | 14.604 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03054 | 0.03054 | 0.03054 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10708 | 0.10708 | 0.10708 | 0.0 | 0.73 Other | | 0.0116 | | | 0.08 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: 151062 ave 151062 max 151062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151062 Ave neighs/atom = 75.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195670846054, Press = 0.938220793459232 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13616.34 -13616.34 -13687.106 -13687.106 273.87124 273.87124 31487.042 31487.042 -3715.1089 -3715.1089 98000 -13617.579 -13617.579 -13688.051 -13688.051 272.7336 272.7336 31420.282 31420.282 2230.651 2230.651 Loop time of 13.2834 on 1 procs for 1000 steps with 2000 atoms Performance: 6.504 ns/day, 3.690 hours/ns, 75.282 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.096 | 13.096 | 13.096 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050189 | 0.050189 | 0.050189 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.95 Other | | 0.01143 | | | 0.09 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: 150695 ave 150695 max 150695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150695 Ave neighs/atom = 75.3475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193160918391, Press = 0.430184210532506 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13617.579 -13617.579 -13688.051 -13688.051 272.7336 272.7336 31420.282 31420.282 2230.651 2230.651 99000 -13621.716 -13621.716 -13691.741 -13691.741 271.00468 271.00468 31445.97 31445.97 -1119.9064 -1119.9064 Loop time of 12.5078 on 1 procs for 1000 steps with 2000 atoms Performance: 6.908 ns/day, 3.474 hours/ns, 79.950 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.3 | 12.3 | 12.3 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050316 | 0.050316 | 0.050316 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 1.17 Other | | 0.01143 | | | 0.09 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: 151660 ave 151660 max 151660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151660 Ave neighs/atom = 75.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186747160132, Press = 0.536158332708 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13621.716 -13621.716 -13691.741 -13691.741 271.00468 271.00468 31445.97 31445.97 -1119.9064 -1119.9064 100000 -13618.486 -13618.486 -13689.6 -13689.6 275.21673 275.21673 31446.741 31446.741 -587.77424 -587.77424 Loop time of 14.0543 on 1 procs for 1000 steps with 2000 atoms Performance: 6.148 ns/day, 3.904 hours/ns, 71.153 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071455 | 0.071455 | 0.071455 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14691 | 0.14691 | 0.14691 | 0.0 | 1.05 Other | | 0.01168 | | | 0.08 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: 151198 ave 151198 max 151198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151198 Ave neighs/atom = 75.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170025309422, Press = 0.857113935150611 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13618.486 -13618.486 -13689.6 -13689.6 275.21673 275.21673 31446.741 31446.741 -587.77424 -587.77424 101000 -13617.779 -13617.779 -13687.356 -13687.356 269.26979 269.26979 31463.571 31463.571 -1610.3887 -1610.3887 Loop time of 13.0272 on 1 procs for 1000 steps with 2000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.762 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050339 | 0.050339 | 0.050339 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.82 Other | | 0.01152 | | | 0.09 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: 151266 ave 151266 max 151266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151266 Ave neighs/atom = 75.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.164864478819, Press = 0.387350441770365 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13617.779 -13617.779 -13687.356 -13687.356 269.26979 269.26979 31463.571 31463.571 -1610.3887 -1610.3887 102000 -13619.575 -13619.575 -13688.829 -13688.829 268.01929 268.01929 31440.473 31440.473 255.23251 255.23251 Loop time of 14.8009 on 1 procs for 1000 steps with 2000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.564 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.512 | 14.512 | 14.512 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07055 | 0.07055 | 0.07055 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20655 | 0.20655 | 0.20655 | 0.0 | 1.40 Other | | 0.01143 | | | 0.08 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: 151005 ave 151005 max 151005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151005 Ave neighs/atom = 75.5025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161636890283, Press = 0.385780245029897 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13619.575 -13619.575 -13688.829 -13688.829 268.01929 268.01929 31440.473 31440.473 255.23251 255.23251 103000 -13618.533 -13618.533 -13689.363 -13689.363 274.11949 274.11949 31422.246 31422.246 1992.0224 1992.0224 Loop time of 11.7216 on 1 procs for 1000 steps with 2000 atoms Performance: 7.371 ns/day, 3.256 hours/ns, 85.313 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050506 | 0.050506 | 0.050506 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.91 Other | | 0.01172 | | | 0.10 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: 151356 ave 151356 max 151356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151356 Ave neighs/atom = 75.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.165071485154, Press = 0.734836170332915 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13618.533 -13618.533 -13689.363 -13689.363 274.11949 274.11949 31422.246 31422.246 1992.0224 1992.0224 104000 -13620.274 -13620.274 -13690.146 -13690.146 270.41194 270.41194 31473.449 31473.449 -3005.5536 -3005.5536 Loop time of 12.6305 on 1 procs for 1000 steps with 2000 atoms Performance: 6.841 ns/day, 3.508 hours/ns, 79.174 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.422 | 12.422 | 12.422 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070321 | 0.070321 | 0.070321 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12684 | 0.12684 | 0.12684 | 0.0 | 1.00 Other | | 0.01173 | | | 0.09 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: 151748 ave 151748 max 151748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151748 Ave neighs/atom = 75.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152167007002, Press = 0.954579489137387 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13620.274 -13620.274 -13690.146 -13690.146 270.41194 270.41194 31473.449 31473.449 -3005.5536 -3005.5536 105000 -13617.977 -13617.977 -13688.499 -13688.499 272.92789 272.92789 31429.699 31429.699 1381.8831 1381.8831 Loop time of 13.9453 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.874 hours/ns, 71.709 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.77 Other | | 0.01144 | | | 0.08 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: 150790 ave 150790 max 150790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150790 Ave neighs/atom = 75.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127008859953, Press = 0.572771580475862 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13617.977 -13617.977 -13688.499 -13688.499 272.92789 272.92789 31429.699 31429.699 1381.8831 1381.8831 106000 -13620.263 -13620.263 -13690.454 -13690.454 271.64401 271.64401 31465.866 31465.866 -2326.4876 -2326.4876 Loop time of 14.7525 on 1 procs for 1000 steps with 2000 atoms Performance: 5.857 ns/day, 4.098 hours/ns, 67.785 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070378 | 0.070378 | 0.070378 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17758 | 0.17758 | 0.17758 | 0.0 | 1.20 Other | | 0.01162 | | | 0.08 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: 151554 ave 151554 max 151554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151554 Ave neighs/atom = 75.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12748789255, Press = 0.936263721158908 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13620.263 -13620.263 -13690.454 -13690.454 271.64401 271.64401 31465.866 31465.866 -2326.4876 -2326.4876 107000 -13616.477 -13616.477 -13687.13 -13687.13 273.43351 273.43351 31449.759 31449.759 13.583558 13.583558 Loop time of 14.7378 on 1 procs for 1000 steps with 2000 atoms Performance: 5.862 ns/day, 4.094 hours/ns, 67.853 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070295 | 0.070295 | 0.070295 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 1.07 Other | | 0.01154 | | | 0.08 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: 150945 ave 150945 max 150945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150945 Ave neighs/atom = 75.4725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129431974, Press = 0.980275019239136 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13616.477 -13616.477 -13687.13 -13687.13 273.43351 273.43351 31449.759 31449.759 13.583558 13.583558 108000 -13620.194 -13620.194 -13689.8 -13689.8 269.38216 269.38216 31426.803 31426.803 1312.0735 1312.0735 Loop time of 14.1102 on 1 procs for 1000 steps with 2000 atoms Performance: 6.123 ns/day, 3.920 hours/ns, 70.871 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090641 | 0.090641 | 0.090641 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14603 | 0.14603 | 0.14603 | 0.0 | 1.03 Other | | 0.03158 | | | 0.22 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: 151188 ave 151188 max 151188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151188 Ave neighs/atom = 75.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.142484633753, Press = 1.41682140867397 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13620.194 -13620.194 -13689.8 -13689.8 269.38216 269.38216 31426.803 31426.803 1312.0735 1312.0735 109000 -13617.805 -13617.805 -13688.441 -13688.441 273.36871 273.36871 31425.486 31425.486 1820.9155 1820.9155 Loop time of 14.2197 on 1 procs for 1000 steps with 2000 atoms Performance: 6.076 ns/day, 3.950 hours/ns, 70.325 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 | 13.981 | 13.981 | 13.981 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050322 | 0.050322 | 0.050322 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17638 | 0.17638 | 0.17638 | 0.0 | 1.24 Other | | 0.01157 | | | 0.08 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: 151509 ave 151509 max 151509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151509 Ave neighs/atom = 75.7545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.165249989741, Press = 0.850955935965135 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13617.805 -13617.805 -13688.441 -13688.441 273.36871 273.36871 31425.486 31425.486 1820.9155 1820.9155 110000 -13620.377 -13620.377 -13688.401 -13688.401 263.26158 263.26158 31437.512 31437.512 547.29342 547.29342 Loop time of 14.3245 on 1 procs for 1000 steps with 2000 atoms Performance: 6.032 ns/day, 3.979 hours/ns, 69.811 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 | 14.116 | 14.116 | 14.116 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05084 | 0.05084 | 0.05084 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14663 | 0.14663 | 0.14663 | 0.0 | 1.02 Other | | 0.01142 | | | 0.08 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: 151496 ave 151496 max 151496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151496 Ave neighs/atom = 75.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178388116322, Press = 0.791781422478334 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13620.377 -13620.377 -13688.401 -13688.401 263.26158 263.26158 31437.512 31437.512 547.29342 547.29342 111000 -13618.937 -13618.937 -13689.657 -13689.657 273.69278 273.69278 31421.653 31421.653 1973.7428 1973.7428 Loop time of 15.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.479 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030509 | 0.030509 | 0.030509 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18694 | 0.18694 | 0.18694 | 0.0 | 1.24 Other | | 0.0117 | | | 0.08 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: 151427 ave 151427 max 151427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151427 Ave neighs/atom = 75.7135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184791914928, Press = 0.43365169442626 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13618.937 -13618.937 -13689.657 -13689.657 273.69278 273.69278 31421.653 31421.653 1973.7428 1973.7428 112000 -13615.057 -13615.057 -13687.547 -13687.547 280.54301 280.54301 31428.209 31428.209 1717.5466 1717.5466 Loop time of 13.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 6.307 ns/day, 3.805 hours/ns, 73.002 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.549 | 13.549 | 13.549 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030395 | 0.030395 | 0.030395 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.78 Other | | 0.0117 | | | 0.09 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: 151629 ave 151629 max 151629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151629 Ave neighs/atom = 75.8145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197022603007, Press = 1.12732043704966 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13615.057 -13615.057 -13687.547 -13687.547 280.54301 280.54301 31428.209 31428.209 1717.5466 1717.5466 113000 -13621.147 -13621.147 -13690.163 -13690.163 267.09986 267.09986 31476.265 31476.265 -3303.3512 -3303.3512 Loop time of 15.2713 on 1 procs for 1000 steps with 2000 atoms Performance: 5.658 ns/day, 4.242 hours/ns, 65.482 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030526 | 0.030526 | 0.030526 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.83 Other | | 0.0116 | | | 0.08 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: 151449 ave 151449 max 151449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151449 Ave neighs/atom = 75.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213745762804, Press = 1.00588399468145 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13621.147 -13621.147 -13690.163 -13690.163 267.09986 267.09986 31476.265 31476.265 -3303.3512 -3303.3512 114000 -13619.152 -13619.152 -13690.243 -13690.243 275.13045 275.13045 31463.854 31463.854 -2255.8452 -2255.8452 Loop time of 14.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.075 ns/day, 3.950 hours/ns, 70.316 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.073 | 14.073 | 14.073 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030258 | 0.030258 | 0.030258 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.75 Other | | 0.01134 | | | 0.08 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: 150780 ave 150780 max 150780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150780 Ave neighs/atom = 75.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202834301143, Press = 0.462126603155429 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13619.152 -13619.152 -13690.243 -13690.243 275.13045 275.13045 31463.854 31463.854 -2255.8452 -2255.8452 115000 -13618.237 -13618.237 -13690.707 -13690.707 280.46588 280.46588 31414 31414 2365.7364 2365.7364 Loop time of 13.0283 on 1 procs for 1000 steps with 2000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.756 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050297 | 0.050297 | 0.050297 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 1.14 Other | | 0.03136 | | | 0.24 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: 150995 ave 150995 max 150995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150995 Ave neighs/atom = 75.4975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182163107009, Press = 1.02245992060351 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13618.237 -13618.237 -13690.707 -13690.707 280.46588 280.46588 31414 31414 2365.7364 2365.7364 116000 -13620.047 -13620.047 -13690.895 -13690.895 274.18843 274.18843 31464.373 31464.373 -2503.0698 -2503.0698 Loop time of 13.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.055 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.63 | 13.63 | 13.63 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030193 | 0.030193 | 0.030193 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 1.20 Other | | 0.05146 | | | 0.37 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: 151742 ave 151742 max 151742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151742 Ave neighs/atom = 75.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.179871001303, Press = 0.667355992142661 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13620.047 -13620.047 -13690.895 -13690.895 274.18843 274.18843 31464.373 31464.373 -2503.0698 -2503.0698 117000 -13619.83 -13619.83 -13689.592 -13689.592 269.98824 269.98824 31386.415 31386.415 5088.5473 5088.5473 Loop time of 13.9191 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.866 hours/ns, 71.844 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031177 | 0.031177 | 0.031177 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.91 Other | | 0.01138 | | | 0.08 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: 150854 ave 150854 max 150854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150854 Ave neighs/atom = 75.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.157570887843, Press = 0.873215791494032 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13619.83 -13619.83 -13689.592 -13689.592 269.98824 269.98824 31386.415 31386.415 5088.5473 5088.5473 118000 -13621.408 -13621.408 -13691.088 -13691.088 269.66819 269.66819 31464.093 31464.093 -2419.4839 -2419.4839 Loop time of 12.1606 on 1 procs for 1000 steps with 2000 atoms Performance: 7.105 ns/day, 3.378 hours/ns, 82.233 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.911 | 11.911 | 11.911 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03059 | 0.03059 | 0.03059 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 1.71 Other | | 0.01184 | | | 0.10 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: 152128 ave 152128 max 152128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152128 Ave neighs/atom = 76.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.153270980255, Press = 0.420543201962778 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13621.408 -13621.408 -13691.088 -13691.088 269.66819 269.66819 31464.093 31464.093 -2419.4839 -2419.4839 119000 -13617.472 -13617.472 -13688.805 -13688.805 276.06569 276.06569 31430.378 31430.378 1261.8569 1261.8569 Loop time of 15.9502 on 1 procs for 1000 steps with 2000 atoms Performance: 5.417 ns/day, 4.431 hours/ns, 62.695 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 | 15.699 | 15.699 | 15.699 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050112 | 0.050112 | 0.050112 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.06 Other | | 0.03169 | | | 0.20 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: 151076 ave 151076 max 151076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151076 Ave neighs/atom = 75.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170197063441, Press = 0.872812962183113 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13617.472 -13617.472 -13688.805 -13688.805 276.06569 276.06569 31430.378 31430.378 1261.8569 1261.8569 120000 -13618.857 -13618.857 -13690.535 -13690.535 277.4023 277.4023 31477.421 31477.421 -3488.6839 -3488.6839 Loop time of 15.9893 on 1 procs for 1000 steps with 2000 atoms Performance: 5.404 ns/day, 4.441 hours/ns, 62.542 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 | 15.758 | 15.758 | 15.758 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070023 | 0.070023 | 0.070023 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.94 Other | | 0.01154 | | | 0.07 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: 151394 ave 151394 max 151394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151394 Ave neighs/atom = 75.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175616895089, Press = 0.259408929649835 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13618.857 -13618.857 -13690.535 -13690.535 277.4023 277.4023 31477.421 31477.421 -3488.6839 -3488.6839 121000 -13618.964 -13618.964 -13689.965 -13689.965 274.78228 274.78228 31423.027 31423.027 1731.8093 1731.8093 Loop time of 16.2052 on 1 procs for 1000 steps with 2000 atoms Performance: 5.332 ns/day, 4.501 hours/ns, 61.708 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 | 15.934 | 15.934 | 15.934 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.92 Other | | 0.01171 | | | 0.07 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: 150733 ave 150733 max 150733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150733 Ave neighs/atom = 75.3665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201379498784, Press = 0.688527168609269 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13618.964 -13618.964 -13689.965 -13689.965 274.78228 274.78228 31423.027 31423.027 1731.8093 1731.8093 122000 -13617.646 -13617.646 -13688.374 -13688.374 273.72338 273.72338 31429.387 31429.387 1445.833 1445.833 Loop time of 16.2486 on 1 procs for 1000 steps with 2000 atoms Performance: 5.317 ns/day, 4.513 hours/ns, 61.544 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 | 16.015 | 16.015 | 16.015 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.92 Other | | 0.05163 | | | 0.32 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: 151698 ave 151698 max 151698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151698 Ave neighs/atom = 75.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200882379726, Press = 0.49033008089434 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13617.646 -13617.646 -13688.374 -13688.374 273.72338 273.72338 31429.387 31429.387 1445.833 1445.833 123000 -13620.884 -13620.884 -13692.584 -13692.584 277.48586 277.48586 31419.402 31419.402 970.2842 970.2842 Loop time of 16.151 on 1 procs for 1000 steps with 2000 atoms Performance: 5.350 ns/day, 4.486 hours/ns, 61.916 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 | 15.929 | 15.929 | 15.929 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0304 | 0.0304 | 0.0304 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17985 | 0.17985 | 0.17985 | 0.0 | 1.11 Other | | 0.01164 | | | 0.07 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: 151547 ave 151547 max 151547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151547 Ave neighs/atom = 75.7735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183979790803, Press = 1.19207120720783 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13620.884 -13620.884 -13692.584 -13692.584 277.48586 277.48586 31419.402 31419.402 970.2842 970.2842 124000 -13617.906 -13617.906 -13688.317 -13688.317 272.49788 272.49788 31467.67 31467.67 -1961.3963 -1961.3963 Loop time of 16.3441 on 1 procs for 1000 steps with 2000 atoms Performance: 5.286 ns/day, 4.540 hours/ns, 61.184 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 | 16.152 | 16.152 | 16.152 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030621 | 0.030621 | 0.030621 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.91 Other | | 0.01163 | | | 0.07 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: 151667 ave 151667 max 151667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151667 Ave neighs/atom = 75.8335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.167131254149, Press = 0.480240719008827 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13617.906 -13617.906 -13688.317 -13688.317 272.49788 272.49788 31467.67 31467.67 -1961.3963 -1961.3963 125000 -13622.126 -13622.126 -13691.881 -13691.881 269.95865 269.95865 31411.567 31411.567 2266.3392 2266.3392 Loop time of 16.3719 on 1 procs for 1000 steps with 2000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.080 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 | 16.2 | 16.2 | 16.2 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12946 | 0.12946 | 0.12946 | 0.0 | 0.79 Other | | 0.01166 | | | 0.07 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: 150961 ave 150961 max 150961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150961 Ave neighs/atom = 75.4805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155429908429, Press = 1.08658033634113 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13622.126 -13622.126 -13691.881 -13691.881 269.95865 269.95865 31411.567 31411.567 2266.3392 2266.3392 126000 -13617.884 -13617.884 -13688.01 -13688.01 271.39644 271.39644 31441.549 31441.549 365.23604 365.23604 Loop time of 16.165 on 1 procs for 1000 steps with 2000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.862 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 | 15.974 | 15.974 | 15.974 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030295 | 0.030295 | 0.030295 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.92 Other | | 0.01166 | | | 0.07 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: 151757 ave 151757 max 151757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151757 Ave neighs/atom = 75.8785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.13402562421, Press = 0.465336314783406 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13617.884 -13617.884 -13688.01 -13688.01 271.39644 271.39644 31441.549 31441.549 365.23604 365.23604 127000 -13619.352 -13619.352 -13691.884 -13691.884 280.70301 280.70301 31431.562 31431.562 362.67793 362.67793 Loop time of 16.3064 on 1 procs for 1000 steps with 2000 atoms Performance: 5.299 ns/day, 4.530 hours/ns, 61.326 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 | 15.975 | 15.975 | 15.975 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05041 | 0.05041 | 0.05041 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24909 | 0.24909 | 0.24909 | 0.0 | 1.53 Other | | 0.03168 | | | 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: 151377 ave 151377 max 151377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151377 Ave neighs/atom = 75.6885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.135677775917, Press = 0.537316639348553 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13619.352 -13619.352 -13691.884 -13691.884 280.70301 280.70301 31431.562 31431.562 362.67793 362.67793 128000 -13618.649 -13618.649 -13689.144 -13689.144 272.81961 272.81961 31436.288 31436.288 541.44114 541.44114 Loop time of 16.3323 on 1 procs for 1000 steps with 2000 atoms Performance: 5.290 ns/day, 4.537 hours/ns, 61.228 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 | 16.111 | 16.111 | 16.111 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06038 | 0.06038 | 0.06038 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.91 Other | | 0.01164 | | | 0.07 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: 151527 ave 151527 max 151527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151527 Ave neighs/atom = 75.7635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156693198731, Press = 0.562695518333822 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13618.649 -13618.649 -13689.144 -13689.144 272.81961 272.81961 31436.288 31436.288 541.44114 541.44114 129000 -13619.202 -13619.202 -13690.103 -13690.103 274.39246 274.39246 31416.689 31416.689 2028.64 2028.64 Loop time of 15.9653 on 1 procs for 1000 steps with 2000 atoms Performance: 5.412 ns/day, 4.435 hours/ns, 62.636 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 | 15.714 | 15.714 | 15.714 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030365 | 0.030365 | 0.030365 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18924 | 0.18924 | 0.18924 | 0.0 | 1.19 Other | | 0.03176 | | | 0.20 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: 151517 ave 151517 max 151517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151517 Ave neighs/atom = 75.7585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152187604874, Press = 0.907720025208994 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13619.202 -13619.202 -13690.103 -13690.103 274.39246 274.39246 31416.689 31416.689 2028.64 2028.64 130000 -13618.154 -13618.154 -13689.379 -13689.379 275.64583 275.64583 31430.938 31430.938 1141.6553 1141.6553 Loop time of 15.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 5.416 ns/day, 4.431 hours/ns, 62.683 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 | 15.702 | 15.702 | 15.702 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050043 | 0.050043 | 0.050043 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18943 | 0.18943 | 0.18943 | 0.0 | 1.19 Other | | 0.01167 | | | 0.07 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: 151699 ave 151699 max 151699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151699 Ave neighs/atom = 75.8495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.169092684906, Press = 0.585246842518535 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13618.154 -13618.154 -13689.379 -13689.379 275.64583 275.64583 31430.938 31430.938 1141.6553 1141.6553 131000 -13617.262 -13617.262 -13688.267 -13688.267 274.79716 274.79716 31449.92 31449.92 -540.88637 -540.88637 Loop time of 16.1032 on 1 procs for 1000 steps with 2000 atoms Performance: 5.365 ns/day, 4.473 hours/ns, 62.099 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 | 15.871 | 15.871 | 15.871 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050268 | 0.050268 | 0.050268 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 1.05 Other | | 0.01174 | | | 0.07 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: 151489 ave 151489 max 151489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151489 Ave neighs/atom = 75.7445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176055361846, Press = 0.251438010948433 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13617.262 -13617.262 -13688.267 -13688.267 274.79716 274.79716 31449.92 31449.92 -540.88637 -540.88637 132000 -13620.046 -13620.046 -13692.029 -13692.029 278.5784 278.5784 31454.442 31454.442 -1768.5683 -1768.5683 Loop time of 16.2395 on 1 procs for 1000 steps with 2000 atoms Performance: 5.320 ns/day, 4.511 hours/ns, 61.578 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 | 16.068 | 16.068 | 16.068 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070208 | 0.070208 | 0.070208 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.089457 | 0.089457 | 0.089457 | 0.0 | 0.55 Other | | 0.01173 | | | 0.07 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: 151211 ave 151211 max 151211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151211 Ave neighs/atom = 75.6055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.173139836399, Press = 0.830462154333061 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13620.046 -13620.046 -13692.029 -13692.029 278.5784 278.5784 31454.442 31454.442 -1768.5683 -1768.5683 133000 -13620.069 -13620.069 -13691.648 -13691.648 277.01729 277.01729 31430.094 31430.094 457.35634 457.35634 Loop time of 16.166 on 1 procs for 1000 steps with 2000 atoms Performance: 5.345 ns/day, 4.491 hours/ns, 61.858 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 | 15.915 | 15.915 | 15.915 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070115 | 0.070115 | 0.070115 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1692 | 0.1692 | 0.1692 | 0.0 | 1.05 Other | | 0.012 | | | 0.07 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: 151211 ave 151211 max 151211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151211 Ave neighs/atom = 75.6055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.147780229357, Press = 0.657207675863396 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13620.069 -13620.069 -13691.648 -13691.648 277.01729 277.01729 31430.094 31430.094 457.35634 457.35634 134000 -13620.63 -13620.63 -13691.305 -13691.305 273.51748 273.51748 31487.762 31487.762 -4752.6366 -4752.6366 Loop time of 16.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 5.310 ns/day, 4.520 hours/ns, 61.458 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 | 16.019 | 16.019 | 16.019 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050408 | 0.050408 | 0.050408 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 1.04 Other | | 0.03168 | | | 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: 151592 ave 151592 max 151592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151592 Ave neighs/atom = 75.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.151710986597, Press = 0.798146290652395 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13620.63 -13620.63 -13691.305 -13691.305 273.51748 273.51748 31487.762 31487.762 -4752.6366 -4752.6366 135000 -13614.615 -13614.615 -13688.982 -13688.982 287.80701 287.80701 31436.461 31436.461 706.92847 706.92847 Loop time of 16.1878 on 1 procs for 1000 steps with 2000 atoms Performance: 5.337 ns/day, 4.497 hours/ns, 61.775 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 | 15.937 | 15.937 | 15.937 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07026 | 0.07026 | 0.07026 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.92 Other | | 0.03158 | | | 0.20 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: 150664 ave 150664 max 150664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150664 Ave neighs/atom = 75.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163817023129, Press = 0.30026361449067 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13614.615 -13614.615 -13688.982 -13688.982 287.80701 287.80701 31436.461 31436.461 706.92847 706.92847 136000 -13619.771 -13619.771 -13689.833 -13689.833 271.14794 271.14794 31423.043 31423.043 1413.8858 1413.8858 Loop time of 16.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 5.284 ns/day, 4.542 hours/ns, 61.162 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 | 16.119 | 16.119 | 16.119 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030232 | 0.030232 | 0.030232 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18877 | 0.18877 | 0.18877 | 0.0 | 1.15 Other | | 0.01169 | | | 0.07 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: 151377 ave 151377 max 151377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151377 Ave neighs/atom = 75.6885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.174115491383, Press = 0.937441280334304 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13619.771 -13619.771 -13689.833 -13689.833 271.14794 271.14794 31423.043 31423.043 1413.8858 1413.8858 137000 -13616.957 -13616.957 -13688.98 -13688.98 278.73528 278.73528 31432.669 31432.669 751.54692 751.54692 Loop time of 16.3479 on 1 procs for 1000 steps with 2000 atoms Performance: 5.285 ns/day, 4.541 hours/ns, 61.170 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 | 16.056 | 16.056 | 16.056 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030369 | 0.030369 | 0.030369 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22931 | 0.22931 | 0.22931 | 0.0 | 1.40 Other | | 0.03174 | | | 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: 151646 ave 151646 max 151646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151646 Ave neighs/atom = 75.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195876364878, Press = 0.509303151645808 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13616.957 -13616.957 -13688.98 -13688.98 278.73528 278.73528 31432.669 31432.669 751.54692 751.54692 138000 -13618.032 -13618.032 -13688.898 -13688.898 274.25932 274.25932 31470.389 31470.389 -2547.0561 -2547.0561 Loop time of 16.2122 on 1 procs for 1000 steps with 2000 atoms Performance: 5.329 ns/day, 4.503 hours/ns, 61.682 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 | 16.02 | 16.02 | 16.02 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050534 | 0.050534 | 0.050534 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.80 Other | | 0.01185 | | | 0.07 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: 151540 ave 151540 max 151540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151540 Ave neighs/atom = 75.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195391635612, Press = 0.446124631971187 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13618.032 -13618.032 -13688.898 -13688.898 274.25932 274.25932 31470.389 31470.389 -2547.0561 -2547.0561 139000 -13618.478 -13618.478 -13689.657 -13689.657 275.46801 275.46801 31427.194 31427.194 1464.4591 1464.4591 Loop time of 16.2893 on 1 procs for 1000 steps with 2000 atoms Performance: 5.304 ns/day, 4.525 hours/ns, 61.390 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 | 16.158 | 16.158 | 16.158 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.089056 | 0.089056 | 0.089056 | 0.0 | 0.55 Other | | 0.01178 | | | 0.07 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: 150818 ave 150818 max 150818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150818 Ave neighs/atom = 75.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192154804817, Press = 0.544952931101795 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13618.478 -13618.478 -13689.657 -13689.657 275.46801 275.46801 31427.194 31427.194 1464.4591 1464.4591 140000 -13616.276 -13616.276 -13688.731 -13688.731 280.40888 280.40888 31439.772 31439.772 209.45698 209.45698 Loop time of 16.0996 on 1 procs for 1000 steps with 2000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.113 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 | 15.838 | 15.838 | 15.838 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.80 Other | | 0.03167 | | | 0.20 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: 151542 ave 151542 max 151542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151542 Ave neighs/atom = 75.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184793799676, Press = 0.542411187963611 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13616.276 -13616.276 -13688.731 -13688.731 280.40888 280.40888 31439.772 31439.772 209.45698 209.45698 141000 -13619.708 -13619.708 -13689.637 -13689.637 270.63008 270.63008 31464.104 31464.104 -2071.9434 -2071.9434 Loop time of 16.3192 on 1 procs for 1000 steps with 2000 atoms Performance: 5.294 ns/day, 4.533 hours/ns, 61.277 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 | 16.027 | 16.027 | 16.027 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13044 | 0.13044 | 0.13044 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13023 | 0.13023 | 0.13023 | 0.0 | 0.80 Other | | 0.03184 | | | 0.20 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: 151396 ave 151396 max 151396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151396 Ave neighs/atom = 75.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186517737721, Press = 0.466925756127754 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13619.708 -13619.708 -13689.637 -13689.637 270.63008 270.63008 31464.104 31464.104 -2071.9434 -2071.9434 142000 -13617.33 -13617.33 -13688.441 -13688.441 275.20754 275.20754 31449.783 31449.783 -738.07892 -738.07892 Loop time of 16.3796 on 1 procs for 1000 steps with 2000 atoms Performance: 5.275 ns/day, 4.550 hours/ns, 61.052 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 | 16.149 | 16.149 | 16.149 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050327 | 0.050327 | 0.050327 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 1.03 Other | | 0.01168 | | | 0.07 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: 150942 ave 150942 max 150942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150942 Ave neighs/atom = 75.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187122800606, Press = 0.252198763814988 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13617.33 -13617.33 -13688.441 -13688.441 275.20754 275.20754 31449.783 31449.783 -738.07892 -738.07892 143000 -13620.938 -13620.938 -13689.855 -13689.855 266.71666 266.71666 31432.473 31432.473 501.35644 501.35644 Loop time of 16.5084 on 1 procs for 1000 steps with 2000 atoms Performance: 5.234 ns/day, 4.586 hours/ns, 60.575 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 | 16.299 | 16.299 | 16.299 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049909 | 0.049909 | 0.049909 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.90 Other | | 0.01152 | | | 0.07 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: 151220 ave 151220 max 151220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151220 Ave neighs/atom = 75.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18833422144, Press = 0.240795848360528 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13620.938 -13620.938 -13689.855 -13689.855 266.71666 266.71666 31432.473 31432.473 501.35644 501.35644 144000 -13616.647 -13616.647 -13688.198 -13688.198 276.90766 276.90766 31441.301 31441.301 159.52199 159.52199 Loop time of 16.2924 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.378 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 | 16.081 | 16.081 | 16.081 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050416 | 0.050416 | 0.050416 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.79 Other | | 0.03159 | | | 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: 151494 ave 151494 max 151494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151494 Ave neighs/atom = 75.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190656072778, Press = 0.616235449374023 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13616.647 -13616.647 -13688.198 -13688.198 276.90766 276.90766 31441.301 31441.301 159.52199 159.52199 145000 -13620.039 -13620.039 -13688.311 -13688.311 264.22128 264.22128 31466.754 31466.754 -2259.0714 -2259.0714 Loop time of 16.3951 on 1 procs for 1000 steps with 2000 atoms Performance: 5.270 ns/day, 4.554 hours/ns, 60.994 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 | 16.184 | 16.184 | 16.184 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03018 | 0.03018 | 0.03018 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 1.03 Other | | 0.01173 | | | 0.07 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: 151393 ave 151393 max 151393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151393 Ave neighs/atom = 75.6965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204149379214, Press = 0.447851158666712 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13620.039 -13620.039 -13688.311 -13688.311 264.22128 264.22128 31466.754 31466.754 -2259.0714 -2259.0714 146000 -13619.75 -13619.75 -13689.084 -13689.084 268.33029 268.33029 31417.141 31417.141 2348.9966 2348.9966 Loop time of 15.6422 on 1 procs for 1000 steps with 2000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.930 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.391 | 15.391 | 15.391 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070305 | 0.070305 | 0.070305 | 0.0 | 0.45 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16978 | 0.16978 | 0.16978 | 0.0 | 1.09 Other | | 0.01154 | | | 0.07 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: 150874 ave 150874 max 150874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150874 Ave neighs/atom = 75.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21019261921, Press = 0.212743593122104 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13619.75 -13619.75 -13689.084 -13689.084 268.33029 268.33029 31417.141 31417.141 2348.9966 2348.9966 147000 -13619.703 -13619.703 -13690.274 -13690.274 273.11558 273.11558 31420.115 31420.115 1681.7838 1681.7838 Loop time of 15.0564 on 1 procs for 1000 steps with 2000 atoms Performance: 5.738 ns/day, 4.182 hours/ns, 66.417 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.746 | 14.746 | 14.746 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070106 | 0.070106 | 0.070106 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22896 | 0.22896 | 0.22896 | 0.0 | 1.52 Other | | 0.01171 | | | 0.08 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: 151794 ave 151794 max 151794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151794 Ave neighs/atom = 75.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220240911508, Press = 0.787746902207961 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13619.703 -13619.703 -13690.274 -13690.274 273.11558 273.11558 31420.115 31420.115 1681.7838 1681.7838 148000 -13617.759 -13617.759 -13688.895 -13688.895 275.30067 275.30067 31474.216 31474.216 -2795.8781 -2795.8781 Loop time of 15.7964 on 1 procs for 1000 steps with 2000 atoms Performance: 5.470 ns/day, 4.388 hours/ns, 63.305 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.435 | 15.435 | 15.435 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090205 | 0.090205 | 0.090205 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25969 | 0.25969 | 0.25969 | 0.0 | 1.64 Other | | 0.01166 | | | 0.07 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: 151709 ave 151709 max 151709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151709 Ave neighs/atom = 75.8545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212853546871, Press = 0.324257942905032 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13617.759 -13617.759 -13688.895 -13688.895 275.30067 275.30067 31474.216 31474.216 -2795.8781 -2795.8781 149000 -13622.938 -13622.938 -13690.085 -13690.085 259.86324 259.86324 31443.812 31443.812 -627.03368 -627.03368 Loop time of 14.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.674 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.657 | 14.657 | 14.657 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050388 | 0.050388 | 0.050388 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27973 | 0.27973 | 0.27973 | 0.0 | 1.87 Other | | 0.01165 | | | 0.08 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: 150869 ave 150869 max 150869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150869 Ave neighs/atom = 75.4345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195510495401, Press = 0.503696532679283 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13622.938 -13622.938 -13690.085 -13690.085 259.86324 259.86324 31443.812 31443.812 -627.03368 -627.03368 150000 -13617.958 -13617.958 -13689.254 -13689.254 275.92588 275.92588 31421.811 31421.811 1645.1346 1645.1346 Loop time of 14.4043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.998 ns/day, 4.001 hours/ns, 69.424 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.254 | 14.254 | 14.254 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050129 | 0.050129 | 0.050129 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088429 | 0.088429 | 0.088429 | 0.0 | 0.61 Other | | 0.01139 | | | 0.08 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: 151365 ave 151365 max 151365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151365 Ave neighs/atom = 75.6825 Neighbor list builds = 0 Dangerous builds = 0 31440.2774084051 LAMMPS calculation completed