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 = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000473022 secs Initial system volume: 47241.6337488848 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47241.634 47241.634 3425.9839 3425.9839 1000 -13842.476 -13842.476 -14001.582 -14001.582 307.80218 307.80218 48059.762 48059.762 -2043.7817 -2043.7817 Loop time of 19.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.761 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.248 | 19.248 | 19.248 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.56 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30251 | 0.30251 | 0.30251 | 0.0 | 1.54 Other | | 0.04025 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13842.476 -13842.476 -14001.582 -14001.582 307.80218 307.80218 48059.762 48059.762 -2043.7817 -2043.7817 2000 -13857.634 -13857.634 -14008.639 -14008.639 292.1286 292.1286 47933.624 47933.624 547.41952 547.41952 Loop time of 21.0585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.487 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.49 | 20.49 | 20.49 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10086 | 0.10086 | 0.10086 | 0.0 | 0.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.41753 | 0.41753 | 0.41753 | 0.0 | 1.98 Other | | 0.05014 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517550 ave 517550 max 517550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517550 Ave neighs/atom = 129.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13857.634 -13857.634 -14008.639 -14008.639 292.1286 292.1286 47933.624 47933.624 547.41952 547.41952 3000 -13848.034 -13848.034 -13997.992 -13997.992 290.10339 290.10339 47959.74 47959.74 996.68197 996.68197 Loop time of 20.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.240 ns/day, 5.660 hours/ns, 49.077 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.974 | 19.974 | 19.974 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0796 | 0.0796 | 0.0796 | 0.0 | 0.39 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30262 | 0.30262 | 0.30262 | 0.0 | 1.49 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520340 ave 520340 max 520340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520340 Ave neighs/atom = 130.085 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13848.034 -13848.034 -13997.992 -13997.992 290.10339 290.10339 47959.74 47959.74 996.68197 996.68197 4000 -13856.845 -13856.845 -14004.555 -14004.555 285.75559 285.75559 47987.552 47987.552 -560.15485 -560.15485 Loop time of 19.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 4.354 ns/day, 5.513 hours/ns, 50.388 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.235 | 19.235 | 19.235 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39024 | 0.39024 | 0.39024 | 0.0 | 1.97 Other | | 0.08019 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518462 ave 518462 max 518462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518462 Ave neighs/atom = 129.615 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13856.845 -13856.845 -14004.555 -14004.555 285.75559 285.75559 47987.552 47987.552 -560.15485 -560.15485 5000 -13849.061 -13849.061 -14004.112 -14004.112 299.95747 299.95747 47955.528 47955.528 465.19153 465.19153 Loop time of 20.1349 on 1 procs for 1000 steps with 4000 atoms Performance: 4.291 ns/day, 5.593 hours/ns, 49.665 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.459 | 19.459 | 19.459 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099773 | 0.099773 | 0.099773 | 0.0 | 0.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31247 | 0.31247 | 0.31247 | 0.0 | 1.57 Other | | 0.01983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521890 ave 521890 max 521890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521890 Ave neighs/atom = 130.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.526096332886, Press = -271.678072109455 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13870.798 -13870.798 -14013.816 -14013.816 276.67762 276.67762 47944.068 47944.068 -559.53949 -559.53949 6000 -13877.591 -13877.591 -14018.135 -14018.135 271.8921 271.8921 47915.901 47915.901 -287.12874 -287.12874 Loop time of 20.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.723 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.633 | 19.633 | 19.633 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059754 | 0.059754 | 0.059754 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37927 | 0.37927 | 0.37927 | 0.0 | 1.89 Other | | 0.03998 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520306 ave 520306 max 520306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520306 Ave neighs/atom = 130.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.284794484606, Press = 3.73116491237442 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13877.591 -13877.591 -14018.135 -14018.135 271.8921 271.8921 47915.901 47915.901 -287.12874 -287.12874 7000 -13871.605 -13871.605 -14012.091 -14012.091 271.78014 271.78014 47929.94 47929.94 11.025448 11.025448 Loop time of 19.4169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.394 hours/ns, 51.502 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 | 18.75 | 18.75 | 18.75 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.62 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.48741 | 0.48741 | 0.48741 | 0.0 | 2.51 Other | | 0.05985 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519240 ave 519240 max 519240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519240 Ave neighs/atom = 129.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.341570275944, Press = -6.29018372793321 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13849.833 -13849.833 -14002.098 -14002.098 294.56712 294.56712 47920.239 47920.239 1621.142 1621.142 8000 -13854.89 -13854.89 -14004.325 -14004.325 289.0934 289.0934 48037.426 48037.426 -2013.7966 -2013.7966 Loop time of 20.577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.199 ns/day, 5.716 hours/ns, 48.598 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.988 | 19.988 | 19.988 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060422 | 0.060422 | 0.060422 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4483 | 0.4483 | 0.4483 | 0.0 | 2.18 Other | | 0.08043 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519148 ave 519148 max 519148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519148 Ave neighs/atom = 129.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111011638507, Press = 0.236487916619339 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13854.89 -13854.89 -14004.325 -14004.325 289.0934 289.0934 48037.426 48037.426 -2013.7966 -2013.7966 9000 -13851.191 -13851.191 -14004.548 -14004.548 296.67933 296.67933 47920.399 47920.399 1321.1067 1321.1067 Loop time of 20.132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.672 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079679 | 0.079679 | 0.079679 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34857 | 0.34857 | 0.34857 | 0.0 | 1.73 Other | | 0.02015 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517642 ave 517642 max 517642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517642 Ave neighs/atom = 129.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973416188698, Press = -11.7387009327607 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13851.191 -13851.191 -14004.548 -14004.548 296.67933 296.67933 47920.399 47920.399 1321.1067 1321.1067 10000 -13853.489 -13853.489 -14006.399 -14006.399 295.81488 295.17336 47975.965 47975.965 1358.0136 1358.0136 Loop time of 19.9923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.019 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040023 | 0.040023 | 0.040023 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42714 | 0.42714 | 0.42714 | 0.0 | 2.14 Other | | 0.03996 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515666 ave 515666 max 515666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515666 Ave neighs/atom = 128.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.047337447528, Press = -12.2516346296968 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13832.956 -13832.956 -13992.254 -13992.254 308.17336 308.17336 47975.965 47975.965 1358.0136 1358.0136 11000 -13828.498 -13828.498 -13993.522 -13993.522 319.24917 319.24917 47974.752 47974.752 1325.2185 1325.2185 Loop time of 19.3643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.642 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.988 | 18.988 | 18.988 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039745 | 0.039745 | 0.039745 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29706 | 0.29706 | 0.29706 | 0.0 | 1.53 Other | | 0.03968 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516954 ave 516954 max 516954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516954 Ave neighs/atom = 129.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096431949411, Press = 2.55015810187535 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13828.498 -13828.498 -13993.522 -13993.522 319.24917 319.24917 47974.752 47974.752 1325.2185 1325.2185 12000 -13832.747 -13832.747 -13994.722 -13994.722 313.35314 313.35314 48069.645 48069.645 -1503.8048 -1503.8048 Loop time of 18.3639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.455 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.887 | 17.887 | 17.887 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059735 | 0.059735 | 0.059735 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 1.90 Other | | 0.03925 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518182 ave 518182 max 518182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518182 Ave neighs/atom = 129.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175416169889, Press = -1.03464564527247 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13855.245 -13855.245 -14005.355 -14005.355 290.39825 290.39825 47984.78 47984.78 -546.72417 -546.72417 13000 -13850.392 -13850.392 -14002.393 -14002.393 294.05523 294.05523 47939.616 47939.616 1050.4831 1050.4831 Loop time of 19.4561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.398 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.998 | 18.998 | 18.998 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099209 | 0.099209 | 0.099209 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31834 | 0.31834 | 0.31834 | 0.0 | 1.64 Other | | 0.04016 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519134 ave 519134 max 519134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519134 Ave neighs/atom = 129.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283559538753, Press = -3.17175054123378 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13850.392 -13850.392 -14002.393 -14002.393 294.05523 294.05523 47939.616 47939.616 1050.4831 1050.4831 14000 -13852.272 -13852.272 -14002.606 -14002.606 290.83273 290.83273 48013.429 48013.429 -1098.1911 -1098.1911 Loop time of 18.7358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.204 hours/ns, 53.374 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34329 | 0.34329 | 0.34329 | 0.0 | 1.83 Other | | 0.01997 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518844 ave 518844 max 518844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518844 Ave neighs/atom = 129.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.146597800512, Press = 5.31637238219266 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Tep v_T_metal Volume v_V_metal Press v_P_metal 14000 -13873.735 -13873.735 -14013.365 -14013.365 270.12403 270.12403 47945.061 47945.061 -594.82678 -594.82678 15000 -13875.929 -13875.929 -14016.058 -14016.058 271.0896 271.0896 47829.431 47829.431 2369.2884 2369.2884 Loop time of 19.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.913 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.049 | 19.049 | 19.049 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42239 | 0.42239 | 0.42239 | 0.0 | 2.15 Other | | 0.05986 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520492 ave 520492 max 520492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520492 Ave neighs/atom = 130.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.576873646736, Press = -1.24103815006146 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13875.929 -13875.929 -14016.058 -14016.058 271.0896 271.0896 47829.431 47829.431 2369.2884 2369.2884 16000 -13870.527 -13870.527 -14013.46 -14013.46 276.51331 276.51331 47972.269 47972.269 -1285.5489 -1285.5489 Loop time of 20.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.586 hours/ns, 49.731 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.59 Output | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.10 Modify | 0.48244 | 0.48244 | 0.48244 | 0.0 | 2.40 Other | | 0.03969 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522220 ave 522220 max 522220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522220 Ave neighs/atom = 130.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.550977964858, Press = -4.89618612284004 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13870.527 -13870.527 -14013.46 -14013.46 276.51331 276.51331 47972.269 47972.269 -1285.5489 -1285.5489 17000 -13874.188 -13874.188 -14013.819 -14013.819 270.12701 270.12701 47927.87 47927.87 -174.66501 -174.66501 Loop time of 18.2484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.799 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079586 | 0.079586 | 0.079586 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3665 | 0.3665 | 0.3665 | 0.0 | 2.01 Other | | 0.05981 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520322 ave 520322 max 520322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520322 Ave neighs/atom = 130.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.71552762812, Press = 1.42240224616821 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13874.188 -13874.188 -14013.819 -14013.819 270.12701 270.12701 47927.87 47927.87 -174.66501 -174.66501 18000 -13871.061 -13871.061 -14012.325 -14012.325 273.28506 273.28506 47894.135 47894.135 1021.1717 1021.1717 Loop time of 16.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.920 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.506 | 16.506 | 16.506 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079433 | 0.079433 | 0.079433 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34698 | 0.34698 | 0.34698 | 0.0 | 2.04 Other | | 0.03967 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520708 ave 520708 max 520708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520708 Ave neighs/atom = 130.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.791259886751, Press = -0.958261625230236 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13871.061 -13871.061 -14012.325 -14012.325 273.28506 273.28506 47894.135 47894.135 1021.1717 1021.1717 19000 -13876.541 -13876.541 -14015.156 -14015.156 268.15987 268.15987 47958.981 47958.981 -1232.8405 -1232.8405 Loop time of 17.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.924 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 | 17.476 | 17.476 | 17.476 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099802 | 0.099802 | 0.099802 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28637 | 0.28637 | 0.28637 | 0.0 | 1.60 Other | | 0.01973 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520722 ave 520722 max 520722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520722 Ave neighs/atom = 130.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72132147488, Press = -3.36173478614729 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13876.541 -13876.541 -14015.156 -14015.156 268.15987 268.15987 47958.981 47958.981 -1232.8405 -1232.8405 20000 -13876.794 -13876.794 -14016.721 -14016.721 270.69828 270.69828 47902.833 47902.833 191.25687 191.25687 Loop time of 16.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 5.142 ns/day, 4.668 hours/ns, 59.511 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.299 | 16.299 | 16.299 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34579 | 0.34579 | 0.34579 | 0.0 | 2.06 Other | | 0.03955 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520670 ave 520670 max 520670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520670 Ave neighs/atom = 130.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746479870865, Press = 2.59569669284591 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13876.794 -13876.794 -14016.721 -14016.721 270.69828 270.69828 47902.833 47902.833 191.25687 191.25687 21000 -13871.112 -13871.112 -14013.765 -14013.765 275.9706 275.9706 47878.189 47878.189 1295.3708 1295.3708 Loop time of 16.8469 on 1 procs for 1000 steps with 4000 atoms Performance: 5.129 ns/day, 4.680 hours/ns, 59.358 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.328 | 16.328 | 16.328 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099904 | 0.099904 | 0.099904 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39958 | 0.39958 | 0.39958 | 0.0 | 2.37 Other | | 0.01986 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521210 ave 521210 max 521210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521210 Ave neighs/atom = 130.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82828812841, Press = -2.41561132928916 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13871.112 -13871.112 -14013.765 -14013.765 275.9706 275.9706 47878.189 47878.189 1295.3708 1295.3708 22000 -13876.866 -13876.866 -14015.646 -14015.646 268.4811 268.4811 47954.552 47954.552 -1167.4167 -1167.4167 Loop time of 14.5021 on 1 procs for 1000 steps with 4000 atoms Performance: 5.958 ns/day, 4.028 hours/ns, 68.956 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099409 | 0.099409 | 0.099409 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 1.82 Other | | 0.05947 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521484 ave 521484 max 521484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521484 Ave neighs/atom = 130.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818019182825, Press = 0.303278178272378 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13876.866 -13876.866 -14015.646 -14015.646 268.4811 268.4811 47954.552 47954.552 -1167.4167 -1167.4167 23000 -13872.865 -13872.865 -14014.326 -14014.326 273.6662 273.6662 47844.839 47844.839 2104.435 2104.435 Loop time of 15.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 5.451 ns/day, 4.403 hours/ns, 63.086 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059448 | 0.059448 | 0.059448 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24992 | 0.24992 | 0.24992 | 0.0 | 1.58 Other | | 0.01982 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520356 ave 520356 max 520356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520356 Ave neighs/atom = 130.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821906359385, Press = 0.818161616968888 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13872.865 -13872.865 -14014.326 -14014.326 273.6662 273.6662 47844.839 47844.839 2104.435 2104.435 24000 -13875.084 -13875.084 -14016.363 -14016.363 273.31343 273.31343 47910.314 47910.314 82.452989 82.452989 Loop time of 16.5439 on 1 procs for 1000 steps with 4000 atoms Performance: 5.222 ns/day, 4.596 hours/ns, 60.445 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.16 | 16.16 | 16.16 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099374 | 0.099374 | 0.099374 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 1.48 Other | | 0.03947 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514474 ave 514474 max 514474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514474 Ave neighs/atom = 128.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.79142795536, Press = 1.184210928684 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13806.791 -13806.791 -13979.248 -13979.248 333.62921 333.62921 48077.667 48077.667 176.54869 176.54869 25000 -13808.725 -13808.725 -13981.35 -13981.35 333.95559 333.95559 48075.595 48075.595 -10.446367 -10.446367 Loop time of 12.556 on 1 procs for 1000 steps with 4000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.643 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.273 | 12.273 | 12.273 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039318 | 0.039318 | 0.039318 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20572 | 0.20572 | 0.20572 | 0.0 | 1.64 Other | | 0.03787 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513214 ave 513214 max 513214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513214 Ave neighs/atom = 128.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.871207311196, Press = 0.445637120827683 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13808.725 -13808.725 -13981.35 -13981.35 333.95559 333.95559 48075.595 48075.595 -10.446367 -10.446367 26000 -13809.347 -13809.347 -13981.943 -13981.943 333.89719 333.89719 48076.561 48076.561 -46.891869 -46.891869 Loop time of 13.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.132 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 | 13.14 | 13.14 | 13.14 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24667 | 0.24667 | 0.24667 | 0.0 | 1.83 Other | | 0.05977 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513956 ave 513956 max 513956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513956 Ave neighs/atom = 128.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.768303288116, Press = 1.29102661747557 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13809.347 -13809.347 -13981.943 -13981.943 333.89719 333.89719 48076.561 48076.561 -46.891869 -46.891869 270 27000 -13848.205 -13848.205 -14000.659 -14000.659 294.93225 294.93225 48004.699 48004.699 -569.85067 -569.85067 Loop time of 16.2735 on 1 procs for 1000 steps with 4000 atoms Performance: 5.309 ns/day, 4.520 hours/ns, 61.450 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 | 15.877 | 15.877 | 15.877 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079535 | 0.079535 | 0.079535 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24495 | 0.24495 | 0.24495 | 0.0 | 1.51 Other | | 0.07202 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519070 ave 519070 max 519070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519070 Ave neighs/atom = 129.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212232036278, Press = -2.78816110634512 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13848.205 -13848.205 -14000.659 -14000.659 294.93225 294.93225 48004.699 48004.699 -569.85067 -569.85067 28000 -13854.073 -13854.073 -14004.692 -14004.692 291.38378 291.38378 47917.583 47917.583 1403.0174 1403.0174 Loop time of 16.2955 on 1 procs for 1000 steps with 4000 atoms Performance: 5.302 ns/day, 4.527 hours/ns, 61.367 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 | 15.928 | 15.928 | 15.928 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059681 | 0.059681 | 0.059681 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28701 | 0.28701 | 0.28701 | 0.0 | 1.76 Other | | 0.02038 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518568 ave 518568 max 518568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518568 Ave neighs/atom = 129.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.239383682819, Press = 1.04105222235129 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13854.073 -13854.073 -14004.692 -14004.692 291.38378 291.38378 47917.583 47917.583 1403.0174 1403.0174 29000 -13854.798 -13854.798 -14004.55 -14004.55 289.7051 289.7051 48010.503 48010.503 -1227.7814 -1227.7814 Loop time of 15.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 5.646 ns/day, 4.251 hours/ns, 65.350 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.826 | 14.826 | 14.826 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059447 | 0.059447 | 0.059447 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2241 | 0.2241 | 0.2241 | 0.0 | 1.42 Other | | 0.01951 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519620 ave 519620 max 519620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519620 Ave neighs/atom = 129.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866667293025, Press = 0.0194610342080305 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13876.277 -13876.277 -14015.249 -14015.249 268.85072 268.85072 47833.645 47833.645 2368.7749 2368.7749 30000 -13877.506 -13877.506 -14016.24 -14016.24 268.38892 268.38892 47908.166 47908.166 126.47149 126.47149 Loop time of 14.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.116 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 | 14.296 | 14.296 | 14.296 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059716 | 0.059716 | 0.059716 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30555 | 0.30555 | 0.30555 | 0.0 | 2.08 Other | | 0.01962 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522266 ave 522266 max 522266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522266 Ave neighs/atom = 130.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872667375688, Press = -1.22775192387903 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13877.506 -13877.506 -14016.24 -14016.24 268.38892 268.38892 47908.166 47908.166 126.47149 126.47149 31000 -13873.034 -13873.034 -14016.245 -14016.245 277.05199 277.05199 47980.85 47980.85 -1818.7871 -1818.7871 Loop time of 14.8432 on 1 procs for 1000 steps with 4000 atoms Performance: 5.821 ns/day, 4.123 hours/ns, 67.371 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 | 14.327 | 14.327 | 14.327 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38603 | 0.38603 | 0.38603 | 0.0 | 2.60 Other | | 0.01976 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521322 ave 521322 max 521322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521322 Ave neighs/atom = 130.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825116234247, Press = -0.502031972945834 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13873.034 -13873.034 -14016.245 -14016.245 277.05199 277.05199 47980.85 47980.85 -1818.7871 -1818.7871 32000 -13877.772 -13877.772 -14018.03 -14018.03 271.33813 271.33813 47915.636 47915.636 -235.13644 -235.13644 Loop time of 13.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 6.431 ns/day, 3.732 hours/ns, 74.431 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 1.85 Other | | 0.02029 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520760 ave 520760 max 520760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520760 Ave neighs/atom = 130.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831742474119, Press = 1.16745502184801 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13877.772 -13877.772 -14018.03 -14018.03 271.33813 271.33813 47915.636 47915.636 -235.13644 -235.13644 33000 -13871.56 -13871.56 -14013.475 -14013.475 274.54376 274.54376 47881.869 47881.869 1204.7882 1204.7882 Loop time of 13.7179 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.898 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059652 | 0.059652 | 0.059652 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21605 | 0.21605 | 0.21605 | 0.0 | 1.57 Other | | 0.03984 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521584 ave 521584 max 521584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521584 Ave neighs/atom = 130.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795650985248, Press = -0.681854309406633 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13871.56 -13871.56 -14013.475 -14013.475 274.54376 274.54376 47881.869 47881.869 1204.7882 1204.7882 34000 -13876.725 -13876.725 -14014.725 -14014.725 266.97037 266.97037 47938.281 47938.281 -573.60115 -573.60115 Loop time of 13.2981 on 1 procs for 1000 steps with 4000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.198 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------- Pair | 13.451 | 13.451 | 13.451 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058811 | 0.058811 | 0.058811 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24578 | 0.24578 | 0.24578 | 0.0 | 1.78 Other | | 0.01944 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515024 ave 515024 max 515024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515024 Ave neighs/atom = 128.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316263378858, Press = -2.5992588948231 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13830.057 -13830.057 -13990.437 -13990.437 310.266 310.266 48112.779 48112.779 -2312.8749 -2312.8749 35000 -13831.335 -13831.335 -13993.625 -13993.625 313.96172 313.96172 47989.235 47989.235 863.37239 863.37239 Loop time of 16.2568 on 1 procs for 1000 steps with 4000 atoms Performance: 5.315 ns/day, 4.516 hours/ns, 61.513 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059853 | 0.059853 | 0.059853 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32618 | 0.32618 | 0.32618 | 0.0 | 2.01 Other | | 0.05987 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514714 ave 514714 max 514714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514714 Ave neighs/atom = 128.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.328473033773, Press = -2.29683221546458 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13831.335 -13831.335 -13993.625 -13993.625 313.96172 313.96172 47989.235 47989.235 863.37239 863.37239 36000 -13829.498 -13829.498 -13991.442 -13991.442 313.29107 313.29107 48006.237 48006.237 644.64542 644.64542 Loop time of 15.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 5.633 ns/day, 4.261 hours/ns, 65.194 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 | 14.952 | 14.952 | 14.952 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060031 | 0.060031 | 0.060031 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28648 | 0.28648 | 0.28648 | 0.0 | 1.87 Other | | 0.03994 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517266 ave 517266 max 517266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517266 Ave 8 Ave neighs/atom = 130.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.791117991351, Press = -0.315596606248262 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13873.795 -13873.795 -14015.671 -14015.671 274.46867 274.46867 47932.506 47932.506 -433.96892 -433.96892 37000 -13871.938 -13871.938 -14013.462 -14013.462 273.78964 273.78964 47934.021 47934.021 -258.55561 -258.55561 Loop time of 13.2165 on 1 procs for 1000 steps with 4000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.663 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040058 | 0.040058 | 0.040058 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22685 | 0.22685 | 0.22685 | 0.0 | 1.72 Other | | 0.04031 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521098 ave 521098 max 521098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521098 Ave neighs/atom = 130.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.834257449406, Press = 0.785131463434708 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13871.938 -13871.938 -14013.462 -14013.462 273.78964 273.78964 47934.021 47934.021 -258.55561 -258.55561 38000 -13871.955 -13871.955 -14016.219 -14016.219 279.08811 279.08811 47837.188 47837.188 2201.7623 2201.7623 Loop time of 13.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.459 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.77 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20578 | 0.20578 | 0.20578 | 0.0 | 1.55 Other | | 0.01973 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520582 ave 520582 max 520582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520582 Ave neighs/atom = 130.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861290928041, Press = -0.443818562569966 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13871.955 -13871.955 -14016.219 -14016.219 279.08811 279.08811 47837.188 47837.188 2201.7623 2201.7623 39000 -13875.532 -13875.532 -14016.53 -14016.53 272.77057 272.77057 47958.157 47958.157 -1282.9685 -1282.9685 Loop time of 14.4154 on 1 procs for 1000 steps with 4000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.370 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079297 | 0.079297 | 0.079297 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32456 | 0.32456 | 0.32456 | 0.0 | 2.25 Other | | 0.01968 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522394 ave 522394 max 522394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522394 Ave neighs/atom = 130.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921719683988, Press = -1.44403803515182 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13875.532 -13875.532 -14016.53 -14016.53 272.77057 272.77057 47958.157 47958.157 -1282.9685 -1282.9685 40000 -13872.149 -13872.149 -14014.506 -14014.506 275.39875 275.39875 47953.289 47953.289 -889.12696 -889.12696 Loop time of 12.4712 on 1 procs for 1000 steps with 4000 atoms Performance: 6.928 ns/day, 3.464 hours/ns, 80.185 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039619 | 0.039619 | 0.039619 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2255 | 0.2255 | 0.2255 | 0.0 | 1.81 Other | | 0.01974 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521514 ave 521514 max 521514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521514 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928483881059, Press = 0.205074999965786 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13872.149 -13872.149 -14014.506 -14014.506 275.39875 275.39875 47953.289 47953.289 -889.12696 -889.12696 41000 -13874.357 -13874.357 -14015.93 -14015.93 273.8837 273.8837 47925.976 47925.976 -283.12514 -283.12514 Loop time of 12.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 7.020 ns/day, 3.419 hours/ns, 81.250 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095163 | 0.095163 | 0.095163 | 0.0 | 0.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23481 | 0.23481 | 0.23481 | 0.0 | 1.91 Other | | 0.01964 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520964 ave 520964 max 520964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520964 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895678442801, Press = -0.332243725036626 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13874.357 -13874.357 -14015.93 -14015.93 273.8837 273.8837 47925.976 47925.976 -283.12514 -283.12514 42000 -13874.439 -13874.439 -14016.969 -14016.969 275.73401 275.73401 47948.703 47948.703 -1014.1887 -1014.1887 Loop time of 12.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.982 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039424 | 0.039424 | 0.039424 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20394 | 0.20394 | 0.20394 | 0.0 | 1.63 Other | | 0.0395 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520864 ave 520864 max 520864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520864 Ave neighs/atom = 130.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927469252829, Press = -0.572515517065273 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13874.439 -13874.439 -14016.969 -14016.969 275.73401 275.73401 47948.703 47948.703 -1014.1887 -1014.1887 43000 -13870.541 -13870.541 -14014.485 -14014.485 278.46984 278.46984 47894.758 47894.758 737.21424 737.21424 Loop time of 12.1696 on 1 procs for 1000 steps with 4000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.172 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079353 | 0.079353 | 0.079353 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27967 | 0.27967 | 0.27967 | 0.0 | 2.30 Other | | 0.03964 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521568 ave 521568 max 521568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521568 Ave neighs/atom = 130.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.980335690994, Press = 0.968999505280019 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13870.541 -13870.541 -1400.35346 330.35346 48087.467 48087.467 -510.06404 -510.06404 44000 -13805.176 -13805.176 -13981.2 -13981.2 340.53083 340.53083 48071.266 48071.266 226.40163 226.40163 Loop time of 11.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.057 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059595 | 0.059595 | 0.059595 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20456 | 0.20456 | 0.20456 | 0.0 | 1.76 Other | | 0.01966 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515034 ave 515034 max 515034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515034 Ave neighs/atom = 128.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.668427747346, Press = -0.202991802095978 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13805.176 -13805.176 -13981.2 -13981.2 340.53083 340.53083 48071.266 48071.266 226.40163 226.40163 45000 -13806.953 -13806.953 -13981.867 -13981.867 338.383 338.383 48053.171 48053.171 625.23309 625.23309 Loop time of 11.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 7.643 ns/day, 3.140 hours/ns, 88.456 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039849 | 0.039849 | 0.039849 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 1.62 Other | | 0.01929 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514526 ave 514526 max 514526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514526 Ave neighs/atom = 128.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.665645862179, Press = 0.341704123432535 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13806.953 -13806.953 -13981.867 -13981.867 338.383 338.383 48053.171 48053.171 625.23309 625.23309 46000 -13812.236 -13812.236 -13984.973 -13984.973 334.17202 334.17202 48032.645 48032.645 783.70916 783.70916 Loop time of 11.4407 on 1 procs for 1000 steps with 4000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.408 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039553 | 0.039553 | 0.039553 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 1.95 Other | | 0.01922 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514582 ave 514582 max 514582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514582 Ave neighs/atom = 128.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.697577592174, Press = 0.344633963962581 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13812.236 -13812.236 -13984.973 -13984.973 334.17202 334.17202 48032.645 48032.645 783.70916 783.70916 47000 -13806.215 -13806.215 -13982.228 -13982.228 340.50956 340.50956 48051.365 48051.365 707.65931 707.65931 Loop time of 11.4796 on 1 procs for 1000 steps with 4000 atoms Performance: 7.526 ns/day, 3.189 hours/ns, 87.111 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22348 | 0.22348 | 0.22348 | 0.0 | 1.95 Other | | 0.04943 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514920 ave 514920 max 514920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514920 Ave neighs/atom = 128.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.649548663213, Press = 0.652150012761417 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13806.215 -13806.215 -13982.228 -13982.228 340.50956 340.50956 48051.365 48051.365 707.65931 707.65931 48000 -13812.217 -13812.217 -13980.871 -13980.871 326.27248 326.27248 48034.827 48034.827 1201.8641 1201.8641 Loop time of 10.3886 on 1 procs for 1000 steps with 4000 atoms Performance: 8.317 ns/day, 2.886 hours/ns, 96.259 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039639 | 0.039639 | 0.039639 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16315 | 0.16315 | 0.16315 | 0.0 | 1.57 Other | | 0.05956 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514998 ave 514998 max 514998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514998 Ave neighs/atom = 128.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.653039446764, Press = 1.6565164516404 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13812.217 -13812.217 -13980.871 -13980.871 326.27248 326.27248 48034.827 48034.827 1201.8641 1201.8641 49000 -13812.474 -13812.474 -13984.428 -13984.428 332.65703 332.65703 48069.726 48069.726 -177.08977 -177.08977 Loop time of 9.87803 on 1 procs for 1000 steps with 4000 atoms Performance: 8.747 ns/day, 2.744 hours/ns, 101.235 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5964 | 9.5964 | 9.5964 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039344 | 0.039344 | 0.039344 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22276 | 0.22276 | 0.22276 | 0.0 | 2.26 Other | | 0.0195 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515612 ave 515612 max 515612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515612 Ave neighs/atom = 128.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645038484949, Press = 1.90578872696826 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13812.474 -13812.474 -13984.428 -13984.428 332.65703 332.65703 48069.726 48069.726 -177.08977 -177.08977 50000 -13805.576 -13805.576 -13978.121 -13978.121 333.7998 333.7998 48122.247 48122.247 -883.69952 -883.69952 Loop time of 10.7713 on 1 procs for 1000 steps with 4000 atoms Performance: 8.021 ns/day, 2.992 hours/ns, 92.839 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060137 | 0.060137 | 0.060137 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2434 | 0.2434 | 0.2434 | 0.0 | 2.26 Other | | 0.01996 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514976 ave 514976 max 514976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514976 Ave neighs/atom = 128.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.656071058483, Press = 1.15883321842098 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13805.576 -13805.576 -13978.121 -13978.121 333.7998 333.7998 48122.247 48122.247 -883.69952 -883.69952 51000 -13809.674 -13809.674 -13979.08 -13979.08 327.72702 327.72702 48090.87 48090.87 -217.08203 -217.08203 Loop time of 9.65132 on 1 procs for 1000 steps with 4000 atoms Performance: 8.952 ns/day, 2.681 hours/ns, 103.613 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3896 | 9.3896 | 9.3896 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039408 | 0.039408 | 0.039408 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18296 | 0.18296 | 0.18296 | 0.0 | 1.90 Other | | 0.0393 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513540 ave 513540 max 513540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513540 Ave neighs/atom = 128.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.641892469968, Press = 0.416180398677679 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13809.674 -13809.674 -13979.08 -13979.08 327.72702 327.72702 48090.87 48090.87 -217.08203 -217.08203 52000 -13811.893 -13811.893 -13980.259 -13980.259 325.71666 325.71666 48080.448 48080.448 6.2066873 6.2066873 Loop time of 9.77687 on 1 procs for 1000 steps with 4000 atoms Performance: 8.837 ns/day, 2.716 hours/ns, 102.282 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5122 | 9.5122 | 9.5122 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040749 | 0.040749 | 0.040749 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20421 | 0.20421 | 0.20421 | 0.0 | 2.09 Other | | 0.01967 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514042 ave 514042 max 514042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514042 Ave neighs/atom = 128.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.632001637311, Press = 0.121619397572795 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13811.893 -13811.893 -13980.259 -13980.259 325.71666 325.71666 48080.448 48080.448 6.2066873 6.2066873 53000 -13806.78 -13806.78 -13980.73 -13980.73 336.51775 336.51775 48112.145 48112.145 -878.05851 -878.05851 Loop time of 9.05176 on 1 procs for 1000 steps with 4000 atoms Performance: 9.545 ns/day, 2.514 hours/ns, 110.476 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8272 | 8.8272 | 8.8272 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16422 | 0.16422 | 0.16422 | 0.0 | 1.81 Other | | 0.01982 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514138 ave 514138 max 514138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514138 Ave neighs/atom = 128.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.669459208335, Press = 0.239384355682164 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13806.78 -13806.78 -13980.73 -13980.73 336.51775 336.51775 48112.145 48112.145 -878.05851 -878.05851 54000 -13805.927 -13805.927 -13981.252 -13981.252 339.17762 339.17762 48125.041 48125.041 -1268.4703 -1268.4703 Loop time of 8.91146 on 1 procs for 1000 steps with 4000 atoms Performance: 9.695 ns/day, 2.475 hours/ns, 112.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6887 | 8.6887 | 8.6887 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040259 | 0.040259 | 0.040259 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 1.83 Other | | 0.01963 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513684 ave 513684 max 513684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513684 Ave neighs/atom = 128.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.678649992153, Press = -0.6741266925125 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13805.927 -13805.927 -13981.252 -13981.252 339.17762 339.17762 48125.041 48125.041 -1268.4703 -1268.4703 55000 -13808.172 -13808.172 -13984.181 -13984.181 340.5007 340.5007 48065.851 48065.851 33.813358 33.813358 Loop time of 8.82413 on 1 procs for 1000 steps with 4000 atoms Performance: 9.791 ns/day, 2.451 hours/ns, 113.326 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6037 | 8.6037 | 8.6037 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039601 | 0.039601 | 0.039601 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 1.83 Other | | 0.01957 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513838 ave 513838 max 513838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513838 Ave neighs/atom = 128.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.659693084402, Press = -1.36070497876824 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13808.172 -13808.172 -13984.181 -13984.181 340.5007 340.5007 48065.851 48065.851 33.813358 33.813358 56000 -13812.949 -13812.949 -13983.616 -13983.616 330.16754 330.16754 48007.223 48007.223 1684.0256 1684.0256 Loop time of 8.89542 on 1 procs for 1000 steps with 4000 atoms Performance: 9.713 ns/day, 2.471 hours/ns, 112.417 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6723 | 8.6723 | 8.6723 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039909 | 0.039909 | 0.039909 | 0.0 | 0.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16342 | 0.16342 | 0.16342 | 0.0 | 1.84 Other | | 0.01977 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514870 ave 514870 max 514870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514870 Ave neighs/atom = 128.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.670058029334, Press = -0.579813643690173 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13812.949 -13812.949 -13983.616 -13983.616 330.16754 330.16754 48007.223 48007.223 1684.0256 1684.0256 57000 -13809.049 -13809.049 -13983.836 -13983.836 338.1377 338.1377 48022.039 48022.039 1318.9948 1318.9948 Loop time of 8.73073 on 1 procs for 1000 steps with 4000 atoms Performance: 9.896 ns/day, 2.425 hours/ns, 114.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5119 | 8.5119 | 8.5119 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039538 | 0.039538 | 0.039538 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15995 | 0.15995 | 0.15995 | 0.0 | 1.83 Other | | 0.01929 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516226 ave 516226 max 516226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516226 Ave neighs/atom = 129.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.647111499799, Press = 0.543379572701845 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13809.049 -13809.049 -13983.836 -13983.836 338.1377 338.1377 48022.039 48022.039 1318.9948 1318.9948 58000 -13809.283 -13809.283 -13983.524 -13983.524 337.07978 337.07978 48031.659 48031.659 1068.6412 1068.6412 Loop time of 8.90213 on 1 procs for 1000 steps with 4000 atoms Performance: 9.706 ns/day, 2.473 hours/ns, 112.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6793 | 8.6793 | 8.6793 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039958 | 0.039958 | 0.039958 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.83 Other | | 0.01958 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515446 ave 515446 max 515446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515446 Ave neighs/atom = 128.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625744783466, Press = 0.560953317527716 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13809.283 -13809.283 -13983.524 -13983.524 337.07978 337.07978 48031.659 48031.659 1068.6412 1068.6412 59000 -13809.149 -13809.149 -13982.423 -13982.423 335.21087 335.21087 48058.817 48058.817 390.85438 390.85438 Loop time of 8.90906 on 1 procs for 1000 steps with 4000 atoms Performance: 9.698 ns/day, 2.475 hours/ns, 112.245 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6863 | 8.6863 | 8.6863 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16357 | 0.16357 | 0.16357 | 0.0 | 1.84 Other | | 0.01963 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515412 ave 515412 max 515412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515412 Ave neighs/atom = 128.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.622931704906, Press = 0.814965389299792 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13809.149 -13809.149 -13982.423 -13982.423 335.21087 335.21087 48058.817 48058.817 390.85438 390.85438 60000 -13810.33 -13810.33 -13978.094 -13978.094 324.55081 324.55081 48065.345 48065.345 528.19127 528.19127 Loop time of 8.86416 on 1 procs for 1000 steps with 4000 atoms Performance: 9.747 ns/day, 2.462 hours/ns, 112.814 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.641 | 8.641 | 8.641 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040237 | 0.040237 | 0.040237 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16337 | 0.16337 | 0.16337 | 0.0 | 1.84 Other | | 0.01955 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514900 ave 514900 max 514900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514900 Ave neighs/atom = 128.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.61999280983, Press = 0.787604981882673 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13810.33 -13810.33 -13978.094 -13978.094 324.55081 324.55081 48065.345 48065.345 528.19127 528.19127 61000 -13807.199 -13807.199 -13978.207 -13978.207 330.82481 330.82481 48105.906 48105.906 -557.9224 -557.9224 Loop time of 8.87917 on 1 procs for 1000 steps with 4000 atoms Performance: 9.731 ns/day, 2.466 hours/ns, 112.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6559 | 8.6559 | 8.6559 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040139 | 0.040139 | 0.040139 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 1.84 Other | | 0.02006 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513758 ave 513758 max 513758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513758 Ave neighs/atom = 128.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.624075992268, Press = 1.10855809896253 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13807.199 -13807.199 -13978.207 -13978.207 330.82481 330.82481 48105.906 48105.906 -557.9224 -557.9224 62000 -13811.064 -13811.064 -13981.018 -13981.018 328.78837 328.78837 48140.777 48140.777 -1734.0807 -1734.0807 Loop time of 8.69336 on 1 procs for 1000 steps with 4000 atoms Performance: 9.939 ns/day, 2.415 hours/ns, 115.030 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4759 | 8.4759 | 8.4759 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038879 | 0.038879 | 0.038879 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15939 | 0.15939 | 0.15939 | 0.0 | 1.83 Other | | 0.0192 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512950 ave 512950 max 512950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512950 Ave neighs/atom = 128.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.643853180316, Press = 0.781639749422505 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13811.064 -13811.064 -13981.018 -13981.018 328.78837 328.78837 48140.777 48140.777 -1734.0807 -1734.0807 63000 -13808.66 -13808.66 -13981.096 -13981.096 333.58941 333.58941 48130.045 48130.045 -1462.5733 -1462.5733 Loop time of 12.164 on 1 procs for 1000 steps with 4000 atoms Performance: 7.103 ns/day, 3.379 hours/ns, 82.210 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059418 | 0.059418 | 0.059418 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2272 | 0.2272 | 0.2272 | 0.0 | 1.87 Other | | 0.01973 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514012 ave 514012 max 514012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514012 Ave neighs/atom = 128.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.632090665116, Press = -0.24332812064368 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13808.66 -13808.66 -13981.096 -13981.096 333.58941 333.58941 48130.045 48130.045 -1462.5733 -1462.5733 64000 -13810.369 -13810.369 -13983.943 -13983.943 335.79137 335.79137 48077.823 48077.823 -288.19613 -288.19613 Loop time of 13.429 on 1 procs for 1000 steps with 4000 atoms Performance: 6.434 ns/day, 3.730 hours/ns, 74.466 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.123 | 13.123 | 13.123 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24664 | 0.24664 | 0.24664 | 0.0 | 1.84 Other | | 0.01978 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513468 ave 513468 max 513468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513468 Ave neighs/atom = 128.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.666555216962, Press = -0.175419448299693 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13810.369 -13810.369 -13983.943 -13983.943 335.79137 335.79137 48077.823 48077.823 -288.19613 -288.19613 65000 -13807.923 -13807.923 -13976.1 -13976.1 325.34943 325.34943 48050.144 48050.144 1257.8688 1257.8688 Loop time of 16.4177 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.910 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 | 15.934 | 15.934 | 15.934 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07927 | 0.07927 | 0.07927 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34504 | 0.34504 | 0.34504 | 0.0 | 2.10 Other | | 0.05947 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514698 ave 514698 max 514698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514698 Ave neighs/atom = 128.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.639213214075, Press = -0.174539404393779 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13807.923 -13807.923 -13976.1 -13976.1 325.34943 325.34943 48050.144 48050.144 1257.8688 1257.8688 66000 -13817.322 -13817.322 -13987.592 -13987.592 329.39949 329.39949 48012.725 48012.725 1080.3937 1080.3937 Loop time of 17.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.641 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.943 | 16.943 | 16.943 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 1.53 Other | | 0.03981 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514300 ave 514300 max 514300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514300 Ave neighs/atom = 128.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.612723775145, Press = 0.0975101308804299 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13817.322 -13817.322 -13987.592 -13987.592 329.39949 329.39949 48012.725 48012.725 1080.3937 1080.3937 67000 -13805.7 -13805.7 -13981.549 -13981.549 340.19338 340.19338 48041.112 48041.112 1056.2786 1056.2786 Loop time of 13.4787 on 1 procs for 1000 steps with 4000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.191 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.164 | 13.164 | 13.164 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059493 | 0.059493 | 0.059493 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 1.75 Other | | 0.01961 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516668 ave 516668 max 516668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516668 Ave neighs/atom = 129.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.587764406366, Press = 0.860838132536983 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13805.7 -13805.7 -13981.549 -13981.549 340.19338 340.19338 48041.112 48041.112 1056.2786 1056.2786 68000 -13813.957 -13813.957 -13983.836 -13983.836 328.6421 328.6421 48015.809 48015.809 1424.1168 1424.1168 Loop time of 16.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 5.260 ns/day, 4.563 hours/ns, 60.875 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.922 | 15.922 | 15.922 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059212 | 0.059212 | 0.059212 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.406 | 0.406 | 0.406 | 0.0 | 2.47 Other | | 0.03982 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514942 ave 514942 max 514942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514942 Ave neighs/atom = 128.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.565733290492, Press = 1.59909772498467 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13813.957 -13813.957 -13983.836 -13983.836 328.6421 328.6421 48015.809 48015.809 1424.1168 1424.1168 69000 -13810.81 -13810.81 -13986.327 -13986.327 339.54916 339.54916 48089.72 48089.72 -835.54603 -835.54603 Loop time of 16.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.603 hours/ns, 60.353 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.146 | 16.146 | 16.146 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098886 | 0.098886 | 0.098886 | 0.0 | 0.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28478 | 0.28478 | 0.28478 | 0.0 | 1.72 Other | | 0.03938 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515518 ave 515518 max 515518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515518 Ave neighs/atom = 128.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.570846316509, Press = 1.31235840499329 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13810.81 -13810.81 -13986.327 -13986.327 339.54916 339.54916 48089.72 48089.72 -835.54603 -835.54603 70000 -13805.265 -13805.265 -13980.536 -13980.536 339.07283 339.07283 48113.609 48113.609 -848.8638 -848.8638 Loop time of 16.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 5.174 ns/day, 4.639 hours/ns, 59.885 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.173 | 16.173 | 16.173 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079362 | 0.079362 | 0.079362 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40655 | 0.40655 | 0.40655 | 0.0 | 2.43 Other | | 0.03984 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515204 ave 515204 max 515204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515204 Ave neighs/atom = 128.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.574948509962, Press = 0.651813446554848 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13805.265 -13805.265 -13980.536 -13980.536 339.07283 339.07283 48113.609 48113.609 -848.8638 -848.8638 71000 -13810.051 -13810.051 -13981.948 -13981.948 332.54595 332.54595 48071.368 48071.368 67.265316 67.265316 Loop time of 16.0175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.394 ns/day, 4.449 hours/ns, 62.432 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.61 | 15.61 | 15.61 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099368 | 0.099368 | 0.099368 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26807 | 0.26807 | 0.26807 | 0.0 | 1.67 Other | | 0.0399 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514150 ave 514150 max 514150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514150 Ave neighs/atom = 128.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.605692766712, Press = 0.352579324581211 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13810.051 -13810.051 -13981.948 -13981.948 332.54595 332.54595 48071.368 48071.368 67.265316 67.265316 72000 -13807.971 -13807.971 -13979.775 -13979.775 332.36534 332.36534 48105.883 48105.883 -647.64564 -647.64564 Loop time of 15.2696 on 1 procs for 1000 steps with 4000 atoms Performance: 5.658 ns/day, 4.242 hours/ns, 65.489 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.923 | 14.923 | 14.923 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059612 | 0.059612 | 0.059612 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21837 | 0.21837 | 0.21837 | 0.0 | 1.43 Other | | 0.06861 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514702 ave 514702 max 514702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514702 Ave neighs/atom = 128.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600391848907, Press = 0.349982894166559 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13807.971 -13807.971 -13979.775 -13979.775 332.36534 332.36534 48105.883 48105.883 -647.64564 -647.64564 73000 -13811.547 -13811.547 -13982.258 -13982.258 330.25248 330.25248 48084.148 48084.148 -397.90067 -397.90067 Loop time of 16.6465 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.073 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.241 | 16.241 | 16.241 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 0.24 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.32619 | 0.32619 | 0.32619 | 0.0 | 1.96 Other | | 0.03968 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514094 ave 514094 max 514094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514094 Ave neighs/atom = 128.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.626848221394, Press = 0.125388301753604 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13811.547 -13811.547 -13982.258 -13982.258 330.25248 330.25248 48084.148 48084.148 -397.90067 -397.90067 74000 -13807.01 -13807.01 -13980.397 -13980.397 335.42837 335.42837 48074.416 48074.416 161.6892 161.6892 Loop time of 15.9067 on 1 procs for 1000 steps with 4000 atoms Performance: 5.432 ns/day, 4.419 hours/ns, 62.866 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.581 | 15.581 | 15.581 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03993 | 0.03993 | 0.03993 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26451 | 0.26451 | 0.26451 | 0.0 | 1.66 Other | | 0.02118 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514390 ave 514390 max 514390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514390 Ave neighs/atom = 128.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.618593101505, Press = -0.124991966718028 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13807.01 -13807.01 -13980.397 -13980.397 335.42837 335.42837 48074.416 48074.416 161.6892 161.6892 75000 -13812.421 -13812.421 -13982.758 -13982.758 329.52787 329.52787 48012.098 48012.098 1594.4999 1594.4999 Loop time of 14.4282 on 1 procs for 1000 steps with 4000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.309 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079349 | 0.079349 | 0.079349 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28591 | 0.28591 | 0.28591 | 0.0 | 1.98 Other | | 0.03986 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514374 ave 514374 max 514374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514374 Ave neighs/atom = 128.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.608220159671, Press = -0.346046065700107 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13812.421 -13812.421 -13982.758 -13982.758 329.52787 329.52787 48012.098 48012.098 1594.4999 1594.4999 76000 -13811.638 -13811.638 -13983.747 -13983.747 332.9565 332.9565 47987.516 47987.516 2190.8269 2190.8269 Loop time of 17.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.983 ns/day, 4.817 hours/ns, 57.668 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.995 | 16.995 | 16.995 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039591 | 0.039591 | 0.039591 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28595 | 0.28595 | 0.28595 | 0.0 | 1.65 Other | | 0.02002 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515800 ave 515800 max 515800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515800 Ave neighs/atom = 128.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.570264786477, Press = -0.118702698697097 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13811.638 -13811.638 -13983.747 -13983.747 332.9565 332.9565 47987.516 47987.516 2190.8269 2190.8269 77000 -13811.392 -13811.392 -13985.524 -13985.524 336.87117 336.87117 48029.246 48029.246 880.21648 880.21648 Loop time of 15.745 on 1 procs for 1000 steps with 4000 atoms Performance: 5.487 ns/day, 4.374 hours/ns, 63.512 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 | 15.441 | 15.441 | 15.441 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20554 | 0.20554 | 0.20554 | 0.0 | 1.31 Other | | 0.01949 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515842 ave 515842 max 515842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515842 Ave neighs/atom = 128.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.560776894287, Press = 0.278806737412568 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13811.392 -13811.392 -13985.524 -13985.524 336.87117 336.87117 48029.246 48029.246 880.21648 880.21648 78000 -13807.534 -13807.534 -13983.459 -13983.459 340.3375 340.3375 48079.578 48079.578 -237.11612 -237.11612 Loop time of 14.7988 on 1 procs for 1000 steps with 4000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.573 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 | 14.383 | 14.383 | 14.383 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039486 | 0.039486 | 0.039486 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3566 | 0.3566 | 0.3566 | 0.0 | 2.41 Other | | 0.01975 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515426 ave 515426 max 515426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515426 Ave neighs/atom = 128.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.547771092062, Press = 0.330446684286301 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13807.534 -13807.534 -13983.459 -13983.459 340.3375 340.3375 48079.578 48079.578 -237.11612 -237.11612 79000 -13808.8 -13808.8 -13978.347 -13978.347 327.99973 327.99973 48071.5 48071.5 373.12457 373.12457 Loop time of 14.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.090 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099696 | 0.099696 | 0.099696 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30437 | 0.30437 | 0.30437 | 0.0 | 2.13 Other | | 0.03952 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514098 ave 514098 max 514098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514098 Ave neighs/atom = 128.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56227644632, Press = 0.523751062882516 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13808.8 -13808.8 -13978.347 -13978.347 327.99973 327.99973 48071.5 48071.5 373.12457 373.12457 80000 -13808.106 -13808.106 -13982.081 -13982.081 336.5673 336.5673 48097.425 48097.425 -626.12094 -626.12094 Loop time of 15.892 on 1 procs for 1000 steps with 4000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.925 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.505 | 15.505 | 15.505 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099815 | 0.099815 | 0.099815 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22737 | 0.22737 | 0.22737 | 0.0 | 1.43 Other | | 0.05978 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513904 ave 513904 max 513904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513904 Ave neighs/atom = 128.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.555640569138, Press = 0.604982477821017 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13808.106 -13808.106 -13982.081 -13982.081 336.5673 336.5673 48097.425 48097.425 -626.12094 -626.12094 81000 -13813.215 -13813.215 -13984.587 -13984.587 331.53189 331.53189 48120.846 48120.846 -1678.4684 -1678.4684 Loop time of 15.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 5.428 ns/day, 4.421 hours/ns, 62.826 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 | 15.633 | 15.633 | 15.633 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059151 | 0.059151 | 0.059151 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20507 | 0.20507 | 0.20507 | 0.0 | 1.29 Other | | 0.01974 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514022 ave 514022 max 514022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514022 Ave neighs/atom = 128.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533582377374, Press = 0.373930033942273 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13813.215 -13813.215 -13984.587 -13984.587 331.53189 331.53189 48120.846 48120.846 -1678.4684 -1678.4684 82000 -13808.62 -13808.62 -13983.112 -13983.112 337.56576 337.56576 48122.867 48122.867 -1446.0205 -1446.0205 Loop time of 15.3918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.970 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.014 | 15.014 | 15.014 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059917 | 0.059917 | 0.059917 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27852 | 0.27852 | 0.27852 | 0.0 | 1.81 Other | | 0.03969 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513424 ave 513424 max 513424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513424 Ave neighs/atom = 128.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518715101667, Press = 0.161468821146356 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13808.62 -13808.62 -13983.112 -13983.112 337.56576 337.56576 48122.867 48122.867 -1446.0205 -1446.0205 83000 -13816.009 -13816.009 -13985.173 -13985.173 327.25854 327.25854 48075.109 48075.109 -406.89626 -406.89626 Loop time of 15.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 5.425 ns/day, 4.424 hours/ns, 62.785 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 | 15.526 | 15.526 | 15.526 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038884 | 0.038884 | 0.038884 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34332 | 0.34332 | 0.34332 | 0.0 | 2.16 Other | | 0.01941 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513968 ave 513968 max 513968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513968 Ave neighs/atom = 128.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493158864879, Press = -0.185510359319072 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13816.009 -13816.009 -13985.173 -13985.173 327.25854 327.25854 48075.109 48075.109 -406.89626 -406.89626 84000 -13806.814 -13806.814 -13981.888 -13981.888 338.69359 338.69359 48084.5 48084.5 -173.48642 -173.48642 Loop time of 13.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.523 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059803 | 0.059803 | 0.059803 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27567 | 0.27567 | 0.27567 | 0.0 | 2.08 Other | | 0.01988 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514872 ave 514872 max 514872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514872 Ave neighs/atom = 128.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472592193733, Press = -0.266447931923868 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13806.814 -13806.814 -13981.888 -13981.888 338.69359 338.69359 48084.5 48084.5 -173.48642 -173.48642 85000 -13809.561 -13809.561 -13982.868 -13982.868 335.27356 335.27356 48031.995 48031.995 1092.2754 1092.2754 Loop time of 13.5351 on 1 procs for 1000 steps with 4000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.882 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099685 | 0.099685 | 0.099685 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27849 | 0.27849 | 0.27849 | 0.0 | 2.06 Other | | 0.01957 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514452 ave 514452 max 514452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514452 Ave neighs/atom = 128.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4530676971, Press = -0.298480405108257 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13809.561 -13809.561 -13982.868 -13982.868 335.27356 335.27356 48031.995 48031.995 1092.2754 1092.2754 86000 -13806.146 -13806.146 -13980.154 -13980.154 336.63008 336.63008 48025.056 48025.056 1588.5455 1588.5455 Loop time of 11.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 7.327 ns/day, 3.276 hours/ns, 84.801 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059386 | 0.059386 | 0.059386 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16426 | 0.16426 | 0.16426 | 0.0 | 1.39 Other | | 0.03972 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514964 ave 514964 max 514964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514964 Ave neighs/atom = 128.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437912675887, Press = 0.126475491314779 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13806.146 -13806.146 -13980.154 -13980.154 336.63008 336.63008 48025.056 48025.056 1588.5455 1588.5455 87000 -13815.392 -13815.392 -13984.759 -13984.759 327.65071 327.65071 48026.684 48026.684 960.34376 960.34376 Loop time of 11.5283 on 1 procs for 1000 steps with 4000 atoms Performance: 7.495 ns/day, 3.202 hours/ns, 86.743 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099059 | 0.099059 | 0.099059 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.75 Other | | 0.01925 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514560 ave 514560 max 514560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514560 Ave neighs/atom = 128.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414344022181, Press = 0.837185423356849 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13815.392 -13815.392 -13984.759 -13984.759 327.65071 327.65071 48026.684 48026.684 960.34376 960.34376 88000 -13809.145 -13809.145 -13980.42 -13980.42 331.34135 331.34135 48070.547 48070.547 279.5969 279.5969 Loop time of 11.4617 on 1 procs for 1000 steps with 4000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.247 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089402 | 0.089402 | 0.089402 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24838 | 0.24838 | 0.24838 | 0.0 | 2.17 Other | | 0.01978 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515270 ave 515270 max 515270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515270 Ave neighs/atom = 128.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399536419865, Press = 0.77660467194457 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13809.145 -13809.145 -13980.42 -13980.42 331.34135 331.34135 48070.547 48070.547 279.5969 279.5969 89000 -13812.81 -13812.81 -13985.892 -13985.892 334.83881 334.83881 48092.613 48092.613 -947.20869 -947.20869 Loop time of 12.6848 on 1 procs for 1000 steps with 4000 atoms Performance: 6.811 ns/day, 3.524 hours/ns, 78.835 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 | 12.351 | 12.351 | 12.351 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039224 | 0.039224 | 0.039224 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27507 | 0.27507 | 0.27507 | 0.0 | 2.17 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514412 ave 514412 max 514412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514412 Ave neighs/atom = 128.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371855011776, Press = 0.593561134217329 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13812.81 -13812.81 -13985.892 -13985.892 334.83881 334.83881 48092.613 48092.613 -947.20869 -947.20869 90000 -13809.219 -13809.219 -13979.809 -13979.809 330.01775 330.01775 48112.382 48112.382 -834.12766 -834.12766 Loop time of 14.9186 on 1 procs for 1000 steps with 4000 atoms Performance: 5.791 ns/day, 4.144 hours/ns, 67.030 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.632 | 14.632 | 14.632 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039186 | 0.039186 | 0.039186 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 1.53 Other | | 0.01974 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514558 ave 514558 max 514558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514558 Ave neighs/atom = 128.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36729429159, Press = 0.680511383190386 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13809.219 -13809.219 -13979.809 -13979.809 330.01775 330.01775 48112.382 48112.382 -834.12766 -834.12766 91000 -13814.502 -13814.502 -13982.441 -13982.441 324.88846 324.88846 48126.117 48126.117 -1678.1782 -1678.1782 Loop time of 12.8919 on 1 procs for 1000 steps with 4000 atoms Performance: 6.702 ns/day, 3.581 hours/ns, 77.568 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059065 | 0.059065 | 0.059065 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24882 | 0.24882 | 0.24882 | 0.0 | 1.93 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513940 ave 513940 max 513940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513940 Ave neighs/atom = 128.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355202576505, Press = 0.596873580152424 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13814.502 -13814.502 -13982.441 -13982.441 324.88846 324.88846 48126.117 48126.117 -1678.1782 -1678.1782 92000 -13810.288 -13810.288 -13979.9 -13979.9 328.12683 328.12683 48131.408 48131.408 -1422.8261 -1422.8261 Loop time of 12.9296 on 1 procs for 1000 steps with 4000 atoms Performance: 6.682 ns/day, 3.592 hours/ns, 77.342 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059741 | 0.059741 | 0.059741 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22434 | 0.22434 | 0.22434 | 0.0 | 1.74 Other | | 0.0196 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513672 ave 513672 max 513672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513672 Ave neighs/atom = 128.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337053246231, Press = 0.272797883788768 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13810.288 -13810.288 -13979.9 -13979.9 328.12683 328.12683 48131.408 48131.408 -1422.8261 -1422.8261 93000 -13803.249 -13803.249 -13978.904 -13978.904 339.81529 339.81529 48123.169 48123.169 -956.20214 -956.20214 Loop time of 13.8597 on 1 procs for 1000 steps with 4000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.151 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039058 | 0.039058 | 0.039058 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24425 | 0.24425 | 0.24425 | 0.0 | 1.76 Other | | 0.03958 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513194 ave 513194 max 513194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513194 Ave neighs/atom = 128.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340872794793, Press = 0.242508062745718 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13803.249 -13803.249 -13978.904 -13978.904 339.81529 339.81529 48123.169 48123.169 -956.20214 -956.20214 94000 -13807.011 -13807.011 -13979.075 -13979.075 332.8703 332.8703 48105.752 48105.752 -576.9726 -576.9726 Loop time of 11.1221 on 1 procs for 1000 steps with 4000 atoms Performance: 7.768 ns/day, 3.089 hours/ns, 89.911 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039316 | 0.039316 | 0.039316 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22183 | 0.22183 | 0.22183 | 0.0 | 1.99 Other | | 0.03965 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513646 ave 513646 max 513646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513646 Ave neighs/atom = 128.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363960975401, Press = 0.190793271726902 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13807.011 -13807.011 -13979.075 -13979.075 332.8703 332.8703 48105.752 48105.752 -576.9726 -576.9726 95000 -13812.651 -13812.651 -13984.922 -13984.922 333.2702 333.2702 48061.573 48061.573 40.751793 40.751793 Loop time of 12.9474 on 1 procs for 1000 steps with 4000 atoms Performance: 6.673 ns/day, 3.596 hours/ns, 77.236 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.604 | 12.604 | 12.604 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059404 | 0.059404 | 0.059404 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26418 | 0.26418 | 0.26418 | 0.0 | 2.04 Other | | 0.01983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513420 ave 513420 max 513420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513420 Ave neighs/atom = 128.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359794197365, Press = 0.217624128032771 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13812.651 -13812.651 -13984.922 -13984.922 333.2702 333.2702 48061.573 48061.573 40.751793 40.751793 96000 -13804.181 -13804.181 -13980.474 -13980.474 341.04966 341.04966 48055.235 48055.235 764.1134 764.1134 Loop time of 11.1259 on 1 procs for 1000 steps with 4000 atoms Performance: 7.766 ns/day, 3.091 hours/ns, 89.880 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16445 | 0.16445 | 0.16445 | 0.0 | 1.48 Other | | 0.01969 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514850 ave 514850 max 514850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514850 Ave neighs/atom = 128.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365240576582, Press = 0.117993106694786 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13804.181 -13804.181 -13980.474 -13980.474 341.04966 341.04966 48055.235 48055.235 764.1134 764.1134 97000 -13811.093 -13811.093 -13983.339 -13983.339 333.22177 333.22177 48007.447 48007.447 1741.5679 1741.5679 Loop time of 14.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.164 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.867 | 13.867 | 13.867 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060173 | 0.060173 | 0.060173 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30544 | 0.30544 | 0.30544 | 0.0 | 2.14 Other | | 0.01955 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514378 ave 514378 max 514378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514378 Ave neighs/atom = 128.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375333597898, Press = 0.808630879373699 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13811.093 -13811.093 -13983.339 -13983.339 333.22177 333.22177 48007.447 48007.447 1741.5679 1741.5679 98000 -13802.83 -13802.83 -13977.672 -13977.672 338.24397 338.24397 48081.625 48081.625 356.63849 356.63849 Loop time of 12.7269 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.574 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059587 | 0.059587 | 0.059587 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28342 | 0.28342 | 0.28342 | 0.0 | 2.23 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515818 ave 515818 max 515818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515818 Ave neighs/atom = 128.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399740271769, Press = 0.904581415669324 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13802.83 -13802.83 -13977.672 -13977.672 338.24397 338.24397 48081.625 48081.625 356.63849 356.63849 99000 -13810.552 -13810.552 -13982.646 -13982.646 332.92794 332.92794 48093.565 48093.565 -677.57244 -677.57244 Loop time of 12.8849 on 1 procs for 1000 steps with 4000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.610 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.56 | 12.56 | 12.56 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059399 | 0.059399 | 0.059399 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24528 | 0.24528 | 0.24528 | 0.0 | 1.90 Other | | 0.01979 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514014 ave 514014 max 514014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514014 Ave neighs/atom = 128.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40721604923, Press = 0.671912882937153 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13810.552 -13810.552 -13982.646 -13982.646 332.92794 332.92794 48093.565 48093.565 -677.57244 -677.57244 100000 -13803.533 -13803.533 -13976.67 -13976.67 334.94468 334.94468 48132.8 48132.8 -1064.8334 -1064.8334 Loop time of 11.7029 on 1 procs for 1000 steps with 4000 atoms Performance: 7.383 ns/day, 3.251 hours/ns, 85.449 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.319 | 11.319 | 11.319 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 2.09 Other | | 0.01953 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514500 ave 514500 max 514500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514500 Ave neighs/atom = 128.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423779232092, Press = 0.230750939252528 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13803.533 -13803.533 -13976.67 -13976.67 334.94468 334.94468 48132.8 48132.8 -1064.8334 -1064.8334 101000 -13812.009 -13812.009 -13982.406 -13982.406 329.64341 329.64341 48098.564 48098.564 -734.19639 -734.19639 Loop time of 11.2426 on 1 procs for 1000 steps with 4000 atoms Performance: 7.685 ns/day, 3.123 hours/ns, 88.948 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 10.937 | 10.937 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2067 | 0.2067 | 0.2067 | 0.0 | 1.84 Other | | 0.03954 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512882 ave 512882 max 512882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512882 Ave neighs/atom = 128.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.435633413564, Press = 0.066374676970794 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13812.009 -13812.009 -13982.406 -13982.406 329.64341 329.64341 48098.564 48098.564 -734.19639 -734.19639 102000 -13804.861 -13804.861 -13981.291 -13981.291 341.31605 341.31605 48121.68 48121.68 -1187.9237 -1187.9237 Loop time of 10.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 8.291 ns/day, 2.895 hours/ns, 95.962 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 0.38 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.21424 | 0.21424 | 0.21424 | 0.0 | 2.06 Other | | 0.01942 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514150 ave 514150 max 514150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514150 Ave neighs/atom = 128.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.445195790224, Press = 0.0612963903316959 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13804.861 -13804.861 -13981.291 -13981.291 341.31605 341.31605 48121.68 48121.68 -1187.9237 -1187.9237 103000 -13809.085 -13809.085 -13981.902 -13981.902 334.32513 334.32513 48091.113 48091.113 -464.55782 -464.55782 Loop time of 10.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 8.288 ns/day, 2.896 hours/ns, 95.921 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.192 | 10.192 | 10.192 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039328 | 0.039328 | 0.039328 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17421 | 0.17421 | 0.17421 | 0.0 | 1.67 Other | | 0.01956 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513126 ave 513126 max 513126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513126 Ave neighs/atom = 128.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437145795841, Press = -0.153676004621359 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13809.085 -13809.085 -13981.902 -13981.902 334.32513 334.32513 48091.113 48091.113 -464.55782 -464.55782 104000 -13816.237 -13816.237 -13985.123 -13985.123 326.7204 326.7204 48040.281 48040.281 540.91099 540.91099 Loop time of 10.4943 on 1 procs for 1000 steps with 4000 atoms Performance: 8.233 ns/day, 2.915 hours/ns, 95.290 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059962 | 0.059962 | 0.059962 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22449 | 0.22449 | 0.22449 | 0.0 | 2.14 Other | | 0.01959 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514506 ave 514506 max 514506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514506 Ave neighs/atom = 128.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426206778249, Press = -0.137036546923022 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13816.237 -13816.237 -13985.123 -13985.123 326.7204 326.7204 48040.281 48040.281 540.91099 540.91099 105000 -13808.254 -13808.254 -13979.334 -13979.334 330.96465 330.96465 48045.501 48045.501 1100.7337 1100.7337 Loop time of 16.7546 on 1 procs for 1000 steps with 4000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.685 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 | 16.404 | 16.404 | 16.404 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04081 | 0.04081 | 0.04081 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28941 | 0.28941 | 0.28941 | 0.0 | 1.73 Other | | 0.02005 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515292 ave 515292 max 515292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515292 Ave neighs/atom = 128.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402193248792, Press = -0.0360478961846821 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13808.254 -13808.254 -13979.334 -13979.334 330.96465 330.96465 48045.501 48045.501 1100.7337 1100.7337 106000 -13811.517 -13811.517 -13983.328 -13983.328 332.37987 332.37987 48036.676 48036.676 858.15074 858.15074 Loop time of 17.1324 on 1 procs for 1000 steps with 4000 atoms Performance: 5.043 ns/day, 4.759 hours/ns, 58.369 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.683 | 16.683 | 16.683 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040481 | 0.040481 | 0.040481 | 0.0 | 0.24 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.30878 | 0.30878 | 0.30878 | 0.0 | 1.80 Other | | 0.1002 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514680 ave 514680 max 514680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514680 Ave neighs/atom = 128.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387941110501, Press = 0.310204618363632 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13811.517 -13811.517 -13983.328 -13983.328 332.37987 332.37987 48036.676 48036.676 858.15074 858.15074 107000 -13806.863 -13806.863 -13980.646 -13980.646 336.19573 336.19573 48052.271 48052.271 794.91733 794.91733 Loop time of 19.898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.256 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.369 | 19.369 | 19.369 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 0.71 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.34786 | 0.34786 | 0.34786 | 0.0 | 1.75 Other | | 0.04001 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514762 ave 514762 max 514762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514762 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376530992546, Press = 0.621848035543738 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13806.863 -13806.863 -13980.646 -13980.646 336.19573 336.19573 48052.271 48052.271 794.91733 794.91733 108000 -13814.79 -13814.79 -13983.156 -13983.156 325.71626 325.71626 48093.006 48093.006 -759.15216 -759.15216 Loop time of 20.163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.596 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.708 | 19.708 | 19.708 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060812 | 0.060812 | 0.060812 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35346 | 0.35346 | 0.35346 | 0.0 | 1.75 Other | | 0.04037 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514630 ave 514630 max 514630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514630 Ave neighs/atom = 128.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363635982228, Press = 0.689667466767734 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13814.79 -13814.79 -13983.156 -13983.156 325.71626 325.71626 48093.006 48093.006 -759.15216 -759.15216 109000 -13808.883 -13808.883 -13980.397 -13980.397 331.80589 331.80589 48153.571 48153.571 -2055.1221 -2055.1221 Loop time of 19.6991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.764 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.31 | 19.31 | 19.31 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041482 | 0.041482 | 0.041482 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32323 | 0.32323 | 0.32323 | 0.0 | 1.64 Other | | 0.02484 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514572 ave 514572 max 514572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514572 Ave neighs/atom = 128.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347851986541, Press = 0.343022444273418 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13808.883 -13808.883 -13980.397 -13980.397 331.80589 331.80589 48153.571 48153.571 -2055.1221 -2055.1221 110000 -13806.295 -13806.295 -13978.981 -13978.981 334.07361 334.07361 48123.334 48123.334 -1014.6434 -1014.6434 Loop time of 19.3911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.570 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 | 18.985 | 18.985 | 18.985 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076332 | 0.076332 | 0.076332 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31023 | 0.31023 | 0.31023 | 0.0 | 1.60 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513158 ave 513158 max 513158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513158 Ave neighs/atom = 128.29 Neighbor list builds = 0 Dangerous builds = 0 48075.040939672 LAMMPS calculation completed