LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0180411 secs Initial system volume: 43712.5064015288 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16831.531 -16831.531 -16962.387 -16962.387 253.15 253.15 43712.506 43712.506 3197.4423 3197.4423 1000 -16692.883 -16692.883 -16829.72 -16829.72 264.71884 264.71884 44063.708 44063.708 -1788.0775 -1788.0775 Loop time of 107.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.819 hours/ns, 9.316 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17768 | 0.17768 | 0.17768 | 0.0 | 0.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.34605 | 0.34605 | 0.34605 | 0.0 | 0.32 Other | | 0.03194 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16692.883 -16692.883 -16829.72 -16829.72 264.71884 264.71884 44063.708 44063.708 -1788.0775 -1788.0775 2000 -16701.043 -16701.043 -16831.335 -16831.335 252.06006 252.06006 44002.944 44002.944 458.95878 458.95878 Loop time of 100.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.895 hours/ns, 9.958 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 | 99.895 | 99.895 | 99.895 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 0.14 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.30477 | 0.30477 | 0.30477 | 0.0 | 0.30 Other | | 0.07797 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47556e+06 ave 2.47556e+06 max 2.47556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475556 Ave neighs/atom = 618.889 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16701.043 -16701.043 -16831.335 -16831.335 252.06006 252.06006 44002.944 44002.944 458.95878 458.95878 3000 -16698.912 -16698.912 -16828.197 -16828.197 250.11066 250.11066 44003.524 44003.524 655.55405 655.55405 Loop time of 95.8476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.624 hours/ns, 10.433 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.244 | 95.244 | 95.244 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.17 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.34073 | 0.34073 | 0.34073 | 0.0 | 0.36 Other | | 0.0976 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47818e+06 ave 2.47818e+06 max 2.47818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478180 Ave neighs/atom = 619.545 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16698.912 -16698.912 -16828.197 -16828.197 250.11066 250.11066 44003.524 44003.524 655.55405 655.55405 4000 -16698.865 -16698.865 -16829.4 -16829.4 252.52952 252.52952 44030.253 44030.253 -537.40821 -537.40821 Loop time of 97.0496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.958 hours/ns, 10.304 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.434 | 96.434 | 96.434 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22144 | 0.22144 | 0.22144 | 0.0 | 0.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.36268 | 0.36268 | 0.36268 | 0.0 | 0.37 Other | | 0.0314 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47783e+06 ave 2.47783e+06 max 2.47783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477828 Ave neighs/atom = 619.457 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16698.865 -16698.865 -16829.4 -16829.4 252.52952 252.52952 44030.253 44030.253 -537.40821 -537.40821 5000 -16699.36 -16699.36 -16830.229 -16830.229 253.17433 253.17433 43987.87 43987.87 1171.5055 1171.5055 Loop time of 90.5652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.157 hours/ns, 1 9.721 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.28 | 102.28 | 102.28 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22231 | 0.22231 | 0.22231 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32336 | 0.32336 | 0.32336 | 0.0 | 0.31 Other | | 0.05273 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4759e+06 ave 2.4759e+06 max 2.4759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475896 Ave neighs/atom = 618.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203647612082, Press = -512.873716776243 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16678.627 -16678.627 -16818.89 -16818.89 271.34843 271.34843 44037.758 44037.758 150.20715 150.20715 6000 -16677.68 -16677.68 -16818.73 -16818.73 272.8698 272.8698 43994.311 43994.311 2013.8853 2013.8853 Loop time of 103.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.794 hours/ns, 9.647 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.03 | 103.03 | 103.03 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28566 | 0.28566 | 0.28566 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28412 | 0.28412 | 0.28412 | 0.0 | 0.27 Other | | 0.06277 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.476e+06 ave 2.476e+06 max 2.476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475998 Ave neighs/atom = 619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953580453157, Press = 23.8437920988326 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16677.68 -16677.68 -16818.73 -16818.73 272.8698 272.8698 43994.311 43994.311 2013.8853 2013.8853 7000 -16679.339 -16679.339 -16819.041 -16819.041 270.26254 270.26254 44091.056 44091.056 -2078.9496 -2078.9496 Loop time of 98.3357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.315 hours/ns, 10.169 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.743 | 97.743 | 97.743 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18296 | 0.18296 | 0.18296 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33937 | 0.33937 | 0.33937 | 0.0 | 0.35 Other | | 0.07067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47737e+06 ave 2.47737e+06 max 2.47737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477368 Ave neighs/atom = 619.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.157058469089, Press = -5.90041268286728 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16679.339 -16679.339 -16819.041 -16819.041 270.26254 270.26254 44091.056 44091.056 -2078.9496 -2078.9496 8000 -16676.55 -16676.55 -16821.925 -16821.925 281.23783 281.23783 44030.354 44030.354 383.63177 383.63177 Loop time of 90.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.264 hours/ns, 10.995 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.419 | 90.419 | 90.419 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17895 | 0.17895 | 0.17895 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30937 | 0.30937 | 0.30937 | 0.0 | 0.34 Other | | 0.04418 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47352e+06 ave 2.47352e+06 max 2.47352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473520 Ave neighs/atom = 618.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372038045567, Press = -15.8264413498735 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16676.55 -16676.55 -16821.925 -16821.925 281.23783 281.23783 44030.354 44030.354 383.63177 383.63177 9000 -16679.281 -16679.281 -16817.755 -16817.755 267.8868 267.8868 44030.494 44030.494 509.90366 509.90366 Loop time of 91.0868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.302 hours/ns, 10.979 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 | 90.603 | 90.603 | 90.603 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13625 | 0.13625 | 0.13625 | 0.0 | 0.15 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30038 | 0.30038 | 0.30038 | 0.0 | 0.33 Other | | 0.04678 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47655e+06 ave 2.47655e+06 max 2.47655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476546 Ave neighs/atom = 619.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199626811516, Press = -1.41420313263339 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16679.281 -16679.281 -16817.755 -16817.755 267.8868 267.8868 44030.494 44030.494 509.90366 509.90366 10000 -16673.425 -16673.425 -16817.285 -16817.285 278.30585 278.30585 44058.927 44058.927 -525.33791 -525.33791 Loop time of 113.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.650 hours/ns, 8.777 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.24 | 113.24 | 113.24 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21307 | 0.21307 | 0.21307 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41681 | 0.41681 | 0.41681 | 0.0 | 0.37 Other | | 0.06694 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47671e+06 ave 2.47671e+06 max 2.47671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476714 Ave neighs/atom = 619.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500173671875, Press = -5.13799300846461 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16673.425 -16673.425 -16817.285 -16817.285 278.30585 278.30585 44058.927 44058.927 -525.33791 -525.33791 11000 -16680.615 -16680.615 -16821.574 -16821.574 272.69418 272.69418 44024.438 44024.438 551.99145 551.99145 Loop time of 92.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.792 hours/ns, 10.770 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.334 | 92.334 | 92.334 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18523 | 0.18523 | 0.18523 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29987 | 0.29987 | 0.29987 | 0.0 | 0.32 Other | | 0.03158 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47503e+06 ave 2.47503e+06 max 2.47503e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475030 Ave neighs/atom = 618.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48379846796, Press = -5.10436217635925 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16680.615 -16680.615 -16821.574 -16821.574 272.69418 272.69418 44024.438 44024.438 551.99145 551.99145 12000 -16679.658 -16679.658 -16820.242 -16820.242 271.96943 271.96943 44042.357 44042.357 -127.45032 -127.45032 Loop time of 91.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.482 hours/ns, 10.901 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.217 | 91.217 | 91.217 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31785 | 0.31785 | 0.31785 | 0.0 | 0.35 Other | | 0.04946 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4769e+06 ave 2.4769e+06 max 2.4769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476900 Ave neighs/atom = 619.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358416636352, Press = 0.543304821430342 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16679.658 -16679.658 -16820.242 -16820.242 271.96943 271.96943 44042.357 44042.357 -127.45032 -127.45032 13000 -16677.083 -16677.083 -16820.444 -16820.444 277.34196 277.34196 44072.361 44072.361 -1331.2663 -1331.2663 Loop time of 85.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.695 hours/ns, 11.723 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.844 | 84.844 | 84.844 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11571 | 0.11571 | 0.11571 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30965 | 0.30965 | 0.30965 | 0.0 | 0.36 Other | | 0.03254 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47592e+06 ave 2.47592e+06 max 2.47592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475918 Ave neighs/atom = 618.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291977716497, Press = -7.46519373420102 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16677.083 -16677.083 -16820.444 -16820.444 277.34196 277.34196 44072.361 44072.361 -1331.2663 -1331.2663 14000 -16680.254 -16680.254 -16819.375 -16819.375 269.13957 269.13957 43987.727 43987.727 2186.4732 2186.4732 Loop time of 95.1244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.423 hours/ns, 10.513 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 | 94.614 | 94.614 | 94.614 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14602 | 0.14602 | 0.14602 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32004 | 0.32004 | 0.32004 | 0.0 | 0.34 Other | | 0.0445 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47499e+06 ave 2.47499e+06 max 2.47499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474986 Ave neighs/atom = 618.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.11721381908, Press = -1.99650029992955 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16680.254 -16680.254 -16819.375 -16819.375 269.13957 269.13957 43987.727 43987.727 2186.4732 2186.4732 15000 -16679.918 -16679.918 -16819.946 -16819.946 270.89293 270.89293 44063.49 44063.49 -969.48495 -969.48495 Loop time of 91.0756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.299 hours/ns, 10.980 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.655 | 90.655 | 90.655 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13757 | 0.13757 | 0.13757 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25144 | 0.25144 | 0.25144 | 0.0 | 0.28 Other | | 0.03151 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47783e+06 ave 2.47783e+06 max 2.47783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477834 Ave neighs/atom = 619.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191397026702, Press = 1.43689134959607 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16679.918 -16679.918 -16819.946 -16819.946 270.89293 270.89293 44063.49 44063.49 -969.48495 -969.48495 16000 -16674.22 -16674.22 -16815.424 -16815.424 273.16907 273.16907 44060.045 44060.045 -456.82583 -456.82583 Loop time of 83.1321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.092 hours/ns, 12.029 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.654 | 82.654 | 82.654 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12711 | 0.12711 | 0.12711 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31908 | 0.31908 | 0.31908 | 0.0 | 0.38 Other | | 0.03185 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47506e+06 ave 2.47506e+06 max 2.47506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475058 Ave neighs/atom = 618.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.324057376252, Press = -5.13610947021121 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16674.22 -16674.22 -16815.424 -16815.424 273.16907 273.16907 44060.045 44060.045 -456.82583 -456.82583 17000 -16678.751 -16678.751 -16820.444 -16820.444 274.11287 274.11287 44012.296 44012.296 1133.8374 1133.8374 Loop time of 84.8394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.567 hours/ns, 11.787 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.371 | 84.371 | 84.371 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.17 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29327 | 0.29327 | 0.29327 | 0.0 | 0.35 Other | | 0.0323 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47521e+06 ave 2.47521e+06 max 2.47521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475206 Ave neighs/atom = 618.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42682451352, Press = -1.03933911483942 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16678.751 -16678.751 -16820.444 -16820.444 274.11287 274.11287 44012.296 44012.296 1133.8374 1133.8374 18000 -16674.564 -16674.564 -16818.704 -16818.704 278.84885 278.84885 44079.607 44079.607 -1447.3221 -1447.3221 Loop time of 83.3785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.161 hours/ns, 11.993 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.931 | 82.931 | 82.931 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16445 | 0.16445 | 0.16445 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25142 | 0.25142 | 0.25142 | 0.0 | 0.30 Other | | 0.03146 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4773e+06 ave 2.4773e+06 max 2.4773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477304 Ave neighs/atom = 619.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453202165735, Press = -0.199203029708511 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16674.564 -16674.564 -16818.704 -16818.704 278.84885 278.84885 44079.607 44079.607 -1447.3221 -1447.3221 19000 -16677.083 -16677.083 -16820.489 -16820.489 277.42916 277.42916 44040.172 44040.172 31.725468 31.725468 Loop time of 85.8783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.855 hours/ns, 11.644 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.427 | 85.427 | 85.427 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29048 | 0.29048 | 0.29048 | 0.0 | 0.34 Other | | 0.0331 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47455e+06 ave 2.47455e+06 max 2.47455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474546 Ave neighs/atom = 618.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372368641743, Press = -5.09463973846699 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16677.083 -16677.083 -16820.489 -16820.489 277.42916 277.42916 44040.172 44040.172 31.725468 31.725468 20000 -16684.275 -16684.275 -16823.462 -16823.462 269.26595 269.26595 43993.256 43993.256 1676.8166 1676.8166 Loop time of 78.1602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.711 hours/ns, 12.794 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.749 | 77.749 | 77.749 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12684 | 0.12684 | 0.12684 | 0.0 | 0.16 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.25325 | 0.25325 | 0.25325 | 0.0 | 0.32 Other | | 0.03145 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4761e+06 ave 2.4761e+06 max 2.4761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476102 Ave neighs/atom = 619.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290971658702, Press = 1.68574258715934 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16684.275 -16684.275 -16823.462 -16823.462 269.26595 269.26595 43993.256 43993.256 1676.8166 1676.8166 21000 -16676.163 -16676.163 -16819.174 -16819.174 276.66452 276.66452 44100.951 44100.951 -2401.5952 -2401.5952 Loop time of 81.8248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.729 hours/ns, 12.221 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.29 | 81.29 | 81.29 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13945 | 0.13945 | 0.13945 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.36388 | 0.36388 | 0.36388 | 0.0 | 0.44 Other | | 0.03162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47835e+06 ave 2.47835e+06 max 2.47835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478354 Ave neighs/atom = 619.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252486650639, Press = -1.52207407222977 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16676.163 -16676.163 -16819.174 -16819.174 276.66452 276.66452 44100.951 44100.951 -2401.5952 -2401.5952 22000 -16680.281 -16680.281 -16820.491 -16820.491 271.24542 271.24542 44026.568 44026.568 524.56996 524.56996 Loop time of 83.8006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.278 hours/ns, 11.933 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.34 | 83.34 | 83.34 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17372 | 0.17372 | 0.17372 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25554 | 0.25554 | 0.25554 | 0.0 | 0.30 Other | | 0.03161 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47351e+06 ave 2.47351e+06 max 2.47351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473514 Ave neighs/atom = 618.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.271573682937, Press = -2.5995753043254 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16680.281 -16680.281 -16820.491 -16820.491 271.24542 271.24542 44026.568 44026.568 524.56996 524.56996 23000 -16674.162 -16674.162 -16819.166 -16819.166 280.51975 280.51975 44042.547 44042.547 91.03739 91.03739 Loop time of 82.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.896 hours/ns, 12.132 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.987 | 81.987 | 81.987 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28063 | 0.28063 | 0.28063 | 0.0 | 0.34 Other | | 0.03124 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47636e+06 ave 2.47636e+06 max 2.47636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476356 Ave neighs/atom = 619.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.340567112747, Press = -0.520362782756872 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16674.162 -16674.162 -16819.166 -16819.166 280.51975 280.51975 44042.547 44042.547 91.03739 91.03739 24000 -16678.464 -16678.464 -16820.365 -16820.365 274.51603 274.51603 44057.315 44057.315 -699.91842 -699.91842 Loop time of 83.1975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.110 hours/ns, 12.020 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.797 | 82.797 | 82.797 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24754 | 0.24754 | 0.24754 | 0.0 | 0.30 Other | | 0.03161 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47568e+06 ave 2.47568e+06 max 2.47568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475682 Ave neighs/atom = 618.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333784904059, Press = -1.67705332284003 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16678.464 -16678.464 -16820.365 -16820.365 274.51603 274.51603 44057.315 44057.315 -699.91842 -699.91842 25000 -16677.057 -16677.057 -16818.981 -16818.981 274.56238 274.56238 44007.58 44007.58 1463.8967 1463.8967 Loop time of 81.6514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.681 hours/ns, 12.247 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 | 81.168 | 81.168 | 81.168 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29741 | 0.29741 | 0.29741 | 0.0 | 0.36 Other | | 0.03197 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47531e+06 ave 2.47531e+06 max 2.47531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475310 Ave neighs/atom = 618.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282480780971, Press = -2.48766255486962 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16677.057 -16677.057 -16818.981 -16818.981 274.56238 274.56238 44007.58 44007.58 1463.8967 1463.8967 26000 -16677.058 -16677.058 -16818.209 -16818.209 273.06502 273.06502 44042.958 44042.958 49.204096 49.204096 Loop time of 86.1061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.918 hours/ns, 11.614 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.597 | 85.597 | 85.597 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.30 Other | | 0.04536 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47703e+06 ave 2.47703e+06 max 2.47703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477028 Ave neighs/atom = 619.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26196828261, Press = 1.97262724565194 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16677.058 -16677.058 -16818.209 -16818.209 273.06502 273.06502 44042.958 44042.958 49.204096 49.204096 27000 -16681.537 -16681.537 -16819.685 -16819.685 267.25737 267.25737 44072.913 44072.913 -1384.5963 -1384.5963 Loop time of 82.7364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.982 hours/ns, 12.087 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.255 | 82.255 | 82.255 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29801 | 0.29801 | 0.29801 | 0.0 | 0.36 Other | | 0.03109 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47579e+06 ave 2.47579e+06 max 2.47579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475786 Ave neighs/atom = 618.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203070567007, Press = -2.50146635622915 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16681.537 -16681.537 -16819.685 -16819.685 267.25737 267.25737 44072.913 44072.913 -1384.5963 -1384.5963 28000 -16676.97 -16676.97 -16821.178 -16821.178 278.98112 278.98112 44018.012 44018.012 917.68688 917.68688 Loop time of 89.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.988 hours/ns, 11.116 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.46 | 89.46 | 89.46 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32703 | 0.32703 | 0.32703 | 0.0 | 0.36 Other | | 0.04468 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47463e+06 ave 2.47463e+06 max 2.47463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474632 Ave neighs/atom = 618.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.162076361716, Press = -1.24413865053964 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16676.97 -16676.97 -16821.178 -16821.178 278.98112 278.98112 44018.012 44018.012 917.68688 917.68688 29000 -16682.533 -16682.533 -16822.565 -16822.565 270.90203 270.90203 44048.029 44048.029 -510.8682 -510.8682 Loop time of 85.7102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.808 hours/ns, 11.667 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 | 85.236 | 85.236 | 85.236 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12808 | 0.12808 | 0.12808 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.282 | 0.282 | 0.282 | 0.0 | 0.33 Other | | 0.06372 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47667e+06 ave 2.47667e+06 max 2.47667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476666 Ave neighs/atom = 619.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.095399247914, Press = -0.31375087603558 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16682.533 -16682.533 -16822.565 -16822.565 270.90203 270.90203 44048.029 44048.029 -510.8682 -510.8682 30000 -16680.283 -16680.283 -16819.009 -16819.009 268.37456 268.37456 44045.066 44045.066 -132.10376 -132.10376 Loop time of 81.1817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.550 hours/ns, 12.318 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 | 80.749 | 80.749 | 80.749 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11403 | 0.11403 | 0.11403 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27439 | 0.27439 | 0.27439 | 0.0 | 0.34 Other | | 0.04437 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47618e+06 ave 2.47618e+06 max 2.47618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476178 Ave neighs/atom = 619.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08523453555, Press = -1.77148541861129 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16680.283 -16680.283 -16819.009 -16819.009 268.37456 268.37456 44045.066 44045.066 -132.10376 -132.10376 31000 -16675.393 -16675.393 -16816.733 -16816.733 273.43076 273.43076 44004.463 44004.463 1757.5857 1757.5857 Loop time of 79.6845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.212 | 79.212 | 79.212 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17932 | 0.17932 | 0.17932 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.24716 | 0.24716 | 0.24716 | 0.0 | 0.31 Other | | 0.04616 | .04482 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.479e+06 ave 2.479e+06 max 2.479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479002 Ave neighs/atom = 619.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.834644574385, Press = -1.99290563898921 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16697.499 -16697.499 -16829.76 -16829.76 255.86751 255.86751 44061.792 44061.792 -1792.2501 -1792.2501 32000 -16698.652 -16698.652 -16828.283 -16828.283 250.77894 250.77894 44006.116 44006.116 541.09552 541.09552 Loop time of 75.7771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.049 hours/ns, 13.197 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.342 | 75.342 | 75.342 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11374 | 0.11374 | 0.11374 | 0.0 | 0.15 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.2902 | 0.2902 | 0.2902 | 0.0 | 0.38 Other | | 0.03135 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47568e+06 ave 2.47568e+06 max 2.47568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475676 Ave neighs/atom = 618.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.833485273497, Press = 0.326489655187425 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16698.652 -16698.652 -16828.283 -16828.283 250.77894 250.77894 44006.116 44006.116 541.09552 541.09552 33000 -16698.837 -16698.837 -16830.581 -16830.581 254.86742 254.86742 44015.628 44015.628 44.23869 44.23869 Loop time of 73.6961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.471 hours/ns, 13.569 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.281 | 73.281 | 73.281 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 0.36 Other | | 0.03149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47786e+06 ave 2.47786e+06 max 2.47786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477860 Ave neighs/atom = 619.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850802135712, Press = -1.27808575730522 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16698.837 -16698.837 -16830.581 -16830.581 254.86742 254.86742 44015.628 44015.628 44.23869 44.23869 34000 -16698.689 -16698.689 -16829.165 -16829.165 252.41471 252.41471 44025.466 44025.466 -297.80448 -297.80448 Loop time of 72.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.183 hours/ns, 13.763 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.283 | 72.283 | 72.283 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.16 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23058 | 0.23058 | 0.23058 | 0.0 | 0.32 Other | | 0.03152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47774e+06 ave 2.47774e+06 max 2.47774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477744 Ave neighs/atom = 619.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861035813972, Press = -0.584204390000184 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16698.689 -16698.689 -16829.165 -16829.165 252.41471 252.41471 44025.466 44025.466 -297.80448 -297.80448 35000 -16702.78 -16702.78 -16830.886 -16830.886 247.83084 247.83084 43991.864 43991.864 917.7885 917.7885 Loop time of 72.3894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.108 hours/ns, 13.814 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72 | 72 | 72 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24307 | 0.24307 | 0.24307 | 0.0 | 0.34 Other | | 0.03156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47693e+06 ave 2.47693e+06 max 2.47693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476926 Ave neighs/atom = 619.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855086526779, Press = -0.685203665767634 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16702.78 -16702.78 -16830.886 -16830.886 247.83084 247.83084 43991.864 43991.864 917.7885 917.7885 36000 -16698.337 -16698.337 -16828.935 -16828.935 252.65179 252.65179 44068.711 44068.711 -2064.8174 -2064.8174 Loop time of 72.2779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.077 hours/ns, 13.835 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.896 | 71.896 | 71.896 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23277 | 0.23277 | 0.23277 | 0.0 | 0.32 Other | | 0.03354 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4787e+06 ave 2.4787e+06 max 2.4787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478704 Ave neighs/atom = 619.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842012771281, Press = -2.55761361117326 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16698.337 -16698.337 -16828.935 -16828.935 252.65179 252.65179 44068.711 44068.711 -2064.8174 -2064.8174 37000 -16699.482 -16699.482 -16828.743 -16828.743 250.0652 250.0652 44009.956 44009.956 357.84115 357.84115 Loop time of 73.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.456 hours/ns, 13.579 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.233 | 73.233 | 73.233 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24861 | 0.24861 | 0.24861 | 0.0 | 0.34 Other | | 0.03157 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47531e+06 ave 2.47531e+06 max 2.47531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475306 Ave neighs/atom = 618.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897920636375, Press = 1.14534802561374 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16699.482 -16699.482 -16828.743 -16828.743 250.0652 250.0652 44009.956 44009.956 357.84115 357.84115 38000 -16696.275 -16696.275 -16827.087 -16827.087 253.06443 253.06443 44002.406 44002.406 846.06069 846.06069 Loop time of 72.128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.036 hours/ns, 13.864 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.724 | 71.724 | 71.724 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25786 | 0.25786 | 0.25786 | 0.0 | 0.36 Other | | 0.03174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47744e+06 ave 2.47744e+06 max 2.47744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477438 Ave neighs/atom = 619.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918936504798, Press = -1.42943354873014 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16696.275 -16696.275 -16827.087 -16827.087 253.06443 253.06443 44002.406 44002.406 846.06069 846.06069 39000 -16702.92 -16702.92 -16829.522 -16829.522 244.91864 244.91864 44033.233 44033.233 -732.07444 -732.07444 Loop time of 70.6046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.612 hours/ns, 14.163 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.203 | 70.203 | 70.203 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25585 | 0.25585 | 0.25585 | 0.0 | 0.36 Other | | 0.0319 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47813e+06 ave 2.47813e+06 max 2.47813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478128 Ave neighs/atom = 619.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868114408886, Press = -0.534508356943745 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16702.92 -16702.92 -16829.522 -16829.522 244.91864 244.91864 44033.233 44033.233 -732.07444 -732.07444 40000 -16698.858 -16698.858 -16829.935 -16829.935 253.57701 253.57701 43998.529 43998.529 793.31967 793.31967 Loop time of 69.8291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.397 hours/ns, 14.321 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.44 | 69.44 | 69.44 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24309 | 0.24309 | 0.24309 | 0.0 | 0.35 Other | | 0.03171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47659e+06 ave 2.47659e+06 max 2.47659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476594 Ave neighs/atom = 619.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854988106583, Press = -0.280383821990712 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16698.858 -16698.858 -16829.935 -16829.935 253.57701 253.57701 43998.529 43998.529 793.31967 793.31967 41000 -16699.322 -16699.322 -16830.904 -16830.904 254.55443 254.55443 44035.174 44035.174 -782.0984 -782.0984 Loop time of 70.9145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.698 hours/ns, 14.101 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.523 | 70.523 | 70.523 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.16 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.24463 | 0.24463 | 0.24463 | 0.0 | 0.34 Other | | 0.0317 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47863e+06 ave 2.47863e+06 max 2.47863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478630 Ave neighs/atom = 619.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828800659975, Press = -1.59890589572245 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16699.322 -16699.322 -16830.904 -16830.904 254.55443 254.55443 44035.174 44035.174 -782.0984 -782.0984 42000 -16697.143 -16697.143 -16829.453 -16829.453 255.9626 255.9626 44030.469 44030.469 -463.6153 -463.6153 Loop time of 69.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.350 hours/ns, 14.356 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.275 | 69.275 | 69.275 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22761 | 0.22761 | 0.22761 | 0.0 | 0.33 Other | | 0.0443 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47731e+06 ave 2.47731e+06 max 2.47731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477308 Ave neighs/atom = 619.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83932413602, Press = 1.29536210127569 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16697.143 -16697.143 -16829.453 -16829.453 255.9626 255.9626 44030.469 44030.469 -463.6153 -463.6153 43000 -16699.24 -16699.24 -16831.065 -16831.065 255.02595 255.02595 43978.536 43978.536 1596.2716 1596.2716 Loop time of 75.6192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.005 hours/ns, 13.224 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.21 | 75.21 | 75.21 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13105 | 0.13105 | 0.13105 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24634 | 0.24634 | 0.24634 | 0.0 | 0.33 Other | | 0.03189 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47713e+06 ave 2.47713e+06 max 2.47713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477126 Ave neighs/atom = 619.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837103884517, Press = -1.22611217101055 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16699.24 -16699.24 -16831.065 -16831.065 255.02595 255.02595 43978.536 43978.536 1596.2716 1596.2716 44000 -16699.876 -16699.876 -16829.713 -16829.713 251.17767 251.17767 44046.785 44046.785 -1230.4551 -1230.4551 Loop time of 78.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.849 hours/ns, 12.713 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.241 | 78.241 | 78.241 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26298 | 0.26298 | 0.26298 | 0.0 | 0.33 Other | | 0.0314 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47938e+06 ave 2.47938e+06 max 2.47938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479378 Ave neighs/atom = 619.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881458764028, Press = -0.485900104678197 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16699.876 -16699.876 -16829.713 -16829.713 251.17767 251.17767 44046.785 44046.785 -1230.4551 -1230.4551 45000 -16694.367 -16694.367 -16827.947 -16827.947 258.42038 258.42038 43999.203 43999.203 958.5947 958.5947 Loop time of 73.5625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.434 hours/ns, 13.594 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.147 | 73.147 | 73.147 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26887 | 0.26887 | 0.26887 | 0.0 | 0.37 Other | | 0.03231 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47626e+06 ave 2.47626e+06 max 2.47626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476258 Ave neighs/atom = 619.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916123411433, Press = -0.075355533806243 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16694.367 -16694.367 -16827.947 -16827.947 258.42038 258.42038 43999.203 43999.203 958.5947 958.5947 46000 -16698.589 -16698.589 -16830.23 -16830.23 254.66824 254.66824 44028.489 44028.489 -474.14596 -474.14596 Loop time of 69.8085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.391 hours/ns, 14.325 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.403 | 69.403 | 69.403 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25682 | 0.25682 | 0.25682 | 0.0 | 0.37 Other | | 0.03194 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47815e+06 ave 2.47815e+06 max 2.47815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478148 Ave neighs/atom = 619.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928552788996, Press = -1.24711629508426 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16698.589 -16698.589 -16830.23 -16830.23 254.66824 254.66824 44028.489 44028.489 -474.14596 -474.14596 47000 -16705.197 -16705.197 -16831.461 -16831.461 244.26593 244.26593 44018.978 44018.978 -296.21675 -296.21675 Loop time of 69.233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.231 hours/ns, 14.444 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 | 68.855 | 68.855 | 68.855 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23233 | 0.23233 | 0.23233 | 0.0 | 0.34 Other | | 0.0315 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47734e+06 ave 2.47734e+06 max 2.47734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477344 Ave neighs/atom = 619.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915181600504, Press = 0.441290154362068 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16705.197 -16705.197 -16831.461 -16831.461 244.26593 244.26593 44018.978 44018.978 -296.21675 -296.21675 48000 -16698.337 -16698.337 -16830.298 -16830.298 255.28821 255.28821 43982.502 43982.502 1459.8666 1459.8666 Loop time of 68.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.904 hours/ns, 14.694 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 | 67.683 | 67.683 | 67.683 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22784 | 0.22784 | 0.22784 | 0.0 | 0.33 Other | | 0.03125 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47779e+06 ave 2.47779e+06 max 2.47779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477794 Ave neighs/atom = 619.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891712715811, Press = -1.00620961457552 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16698.337 -16698.337 -16830.298 -16830.298 255.28821 255.28821 43982.502 43982.502 1459.8666 1459.8666 49000 -16703.305 -16703.305 -16831.916 -16831.916 248.80741 248.80741 44051.643 44051.643 -1610.752 -1610.752 Loop time of 67.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.797 hours/ns, 14.778 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 | 67.298 | 67.298 | 67.298 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22704 | 0.22704 | 0.22704 | 0.0 | 0.34 Other | | 0.03115 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4791e+06 ave 2.4791e+06 max 2.4791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479100 Ave neighs/atom = 619.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863735762882, Press = -0.52153944527493 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16703.305 -16703.305 -16831.916 -16831.916 248.80741 248.80741 44051.643 44051.643 -1610.752 -1610.752 50000 -16700.976 -16700.976 -16835.26 -16835.26 259.78139 259.78139 43983.822 43983.822 1114.7924 1114.7924 Loop time of 68.1074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.919 hours/ns, 14.683 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 | 67.736 | 67.736 | 67.736 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2278 | 0.2278 | 0.2278 | 0.0 | 0.33 Other | | 0.03106 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4765e+06 ave 2.4765e+06 max 2.4765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476502 Ave neighs/atom = 619.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865316556077, Press = 0.0583812100136503 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16700.976 -16700.976 -16835.26 -16835.26 259.78139 259.78139 43983.822 43983.822 1114.7924 1114.7924 51000 -16695.755 -16695.755 -16827.915 -16827.915 255.67188 255.67188 44029.828 44029.828 -361.02236 -361.02236 Loop time of 68.7502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.097 hours/ns, 14.545 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 | 68.368 | 68.368 | 68.368 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23458 | 0.23458 | 0.23458 | 0.0 | 0.34 Other | | 0.03221 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47933e+06 ave 2.47933e+06 max 2.47933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479332 Ave neighs/atom = 619.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882112421244, Press = -1.25745557624966 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16695.755 -16695.755 -16827.915 -16827.915 255.67188 255.67188 44029.828 44029.828 -361.02236 -361.02236 52000 -16700.005 -16700.005 -16833.491 -16833.491 258.23637 258.23637 44029.6 44029.6 -713.11821 -713.11821 Loop time of 68.4348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.010 hours/ns, 14.612 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 | 68.059 | 68.059 | 68.059 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22939 | 0.22939 | 0.22939 | 0.0 | 0.34 Other | | 0.03163 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47704e+06 ave 2.47704e+06 max 2.47704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477038 Ave neighs/atom = 619.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916784535549, Press = 0.302284142491428 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16700.005 -16700.005 -16833.491 -16833.491 258.23637 258.23637 44029.6 44029.6 -713.11821 -713.11821 53000 -16697.745 -16697.745 -16828.376 -16828.376 252.71307 252.71307 43984.526 43984.526 1441.3387 1441.3387 Loop time of 68.8555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.127 hours/ns, 14.523 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 | 68.481 | 68.481 | 68.481 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.16 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.22995 | 0.22995 | 0.22995 | 0.0 | 0.33 Other | | 0.03123 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47734e+06 ave 2.47734e+06 max 2.47734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477344 Ave neighs/atom = 619.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916720349117, Press = -0.785599810795556 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16697.745 -16697.745 -16828.376 -16828.376 252.71307 252.71307 43984.526 43984.526 1441.3387 1441.3387 54000 -16699.688 -16699.688 -16827.793 -16827.793 247.82654 247.82654 44058.831 44058.831 -1645.5883 -1645.5883 Loop time of 68.7659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.102 hours/ns, 14.542 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 | 68.39 | 68.39 | 68.39 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.17 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.22986 | 0.22986 | 0.22986 | 0.0 | 0.33 Other | | 0.03185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47836e+06 ave 2.47836e+06 max 2.47836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478356 Ave neighs/atom = 619.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937534023589, Press = -0.590777100758882 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16699.688 -16699.688 -16827.793 -16827.793 247.82654 247.82654 44058.831 44058.831 -1645.5883 -1645.5883 55000 -16695.334 -16695.334 -16827.543 -16827.543 255.76788 255.76788 43991.781 43991.781 1231.5748 1231.5748 Loop time of 68.9051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.140 hours/ns, 14.513 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 | 68.527 | 68.527 | 68.527 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23056 | 0.23056 | 0.23056 | 0.0 | 0.33 Other | | 0.03186 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4758e+06 ave 2.4758e+06 max 2.4758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475800 Ave neighs/atom = 618.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963629353985, Press = 0.215949315463665 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16695.334 -16695.334 -16827.543 -16827.543 255.76788 255.76788 43991.781 43991.781 1231.5748 1231.5748 56000 -16698.681 -16698.681 -16828.659 -16828.659 251.4511 251.4511 44025.635 44025.635 -296.59427 -296.59427 Loop time of 68.7227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.090 hours/ns, 14.551 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 | 68.346 | 68.346 | 68.346 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11576 | 0.11576 | 0.11576 | 0.0 | 0.17 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22963 | 0.22963 | 0.22963 | 0.0 | 0.33 Other | | 0.0317 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47828e+06 ave 2.47828e+06 max 2.47828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478278 Ave neighs/atom = 619.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.97327141025, Press = -1.11428990912835 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16698.681 -16698.681 -16828.659 -16828.659 251.4511 251.4511 44025.635 44025.635 -296.59427 -296.59427 57000 -16699.205 -16699.205 -16828.406 -16828.406 249.94799 249.94799 44035.542 44035.542 -692.5645 -692.5645 Loop time of 68.2 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.944 hours/ns, 14.663 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 | 67.826 | 67.826 | 67.826 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22917 | 0.22917 | 0.22917 | 0.0 | 0.34 Other | | 0.03159 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47711e+06 ave 2.47711e+06 max 2.47711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477110 Ave neighs/atom = 619.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979056017283, Press = 0.299733814140926 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16699.205 -16699.205 -16828.406 -16828.406 249.94799 249.94799 44035.542 44035.542 -692.5645 -692.5645 58000 -16703.573 -16703.573 -16832.735 -16832.735 249.87203 249.87203 43957.618 43957.618 2230.1064 2230.1064 Loop time of 68.7825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.106 hours/ns, 14.539 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 | 68.403 | 68.403 | 68.403 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 0.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.34 Other | | 0.03171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47685e+06 ave 2.47685e+06 max 2.47685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476850 Ave neighs/atom = 619.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955972517254, Press = -0.848627714220746 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16703.573 -16703.573 -16832.735 -16832.735 249.87203 249.87203 43957.618 43957.618 2230.1064 2230.1064 59000 -16698.396 -16698.396 -16829.315 -16829.315 253.27297 253.27297 44067.167 44067.167 -2045.8775 -2045.8775 Loop time of 69.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.168 hours/ns, 14.492 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 | 68.628 | 68.628 | 68.628 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23005 | 0.23005 | 0.23005 | 0.0 | 0.33 Other | | 0.0321 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47981e+06 ave 2.47981e+06 max 2.47981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479812 Ave neighs/atom = 619.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949973011124, Press = -0.625191348075562 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16698.396 -16698.396 -16829.315 -16829.315 253.27297 253.27297 44067.167 44067.167 -2045.8775 -2045.8775 60000 -16703.388 -16703.388 -16832.392 -16832.392 249.56621 249.56621 43996.104 43996.104 659.14791 659.14791 Loop time of 68.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.066 hours/ns, 14.570 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 | 68.261 | 68.261 | 68.261 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 0.33 Other | | 0.03132 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4753e+06 ave 2.4753e+06 max 2.4753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475302 Ave neighs/atom = 618.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.925985930021, Press = -0.0429552384477345 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16703.388 -16703.388 -16832.392 -16832.392 249.56621 249.56621 43996.104 43996.104 659.14791 659.14791 61000 -16697.393 -16697.393 -16827.297 -16827.297 251.30846 251.30846 44022.104 44022.104 -24.88595 -24.88595 Loop time of 67.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.809 hours/ns, 14.768 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 | 67.34 | 67.34 | 67.34 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22835 | 0.22835 | 0.22835 | 0.0 | 0.34 Other | | 0.03122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47832e+06 ave 2.47832e+06 max 2.47832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478320 Ave neighs/atom = 619.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911707274399, Press = -0.749033263100832 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16697.393 -16697.393 -16827.297 -16827.297 251.30846 251.30846 44022.104 44022.104 -24.88595 -24.88595 62000 -16701.995 -16701.995 -16831.617 -16831.617 250.76341 250.76341 44023.51 44023.51 -417.89004 -417.89004 Loop time of 68.8771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.133 hours/ns, 14.519 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 | 68.496 | 68.496 | 68.496 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23555 | 0.23555 | 0.23555 | 0.0 | 0.34 Other | | 0.03158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47718e+06 ave 2.47718e+06 max 2.47718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477184 Ave neighs/atom = 619.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906740303031, Press = -0.114145606827439 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16701.995 -16701.995 -16831.617 -16831.617 250.76341 250.76341 44023.51 44023.51 -417.89004 -417.89004 63000 -16696.672 -16696.672 -16830.067 -16830.067 258.06103 258.06103 43958.319 43958.319 2512.8018 2512.8018 Loop time of 68.0989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 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 | 67.726 | 67.726 | 67.726 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2283 | 0.2283 | 0.2283 | 0.0 | 0.34 Other | | 0.03149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4777e+06 ave 2.4777e+06 max 2.4777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477704 Ave neighs/atom = 619.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893311590971, Press = -0.69805856330473 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16696.672 -16696.672 -16830.067 -16830.067 258.06103 258.06103 43958.319 43958.319 2512.8018 2512.8018 64000 -16702.589 -16702.589 -16830.495 -16830.495 247.4426 247.4426 44079.877 44079.877 -2708.9142 -2708.9142 Loop time of 69.0323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 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 | 68.655 | 68.655 | 68.655 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11442 | 0.11442 | 0.11442 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23113 | 0.23113 | 0.23113 | 0.0 | 0.33 Other | | 0.03187 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47959e+06 ave 2.47959e+06 max 2.47959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479592 Ave neighs/atom = 619.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885647842471, Press = -0.799676657790981 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16702.589 -16702.589 -16830.495 -16830.495 247.4426 247.4426 44079.877 44079.877 -2708.9142 -2708.9142 65000 -16699.501 -16699.501 -16826.591 -16826.591 245.8636 245.8636 43992.904 43992.904 1176.5653 1176.5653 Loop time of 68.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.963 hours/ns, 14.648 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 | 67.887 | 67.887 | 67.887 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 0.34 Other | | 0.03152 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47493e+06 ave 2.47493e+06 max 2.47493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474934 Ave neighs/atom = 618.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891106457536, Press = 0.136351420944418 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16699.501 -16699.501 -16826.591 -16826.591 245.8636 245.8636 43992.904 43992.904 1176.5653 1176.5653 66000 -16697.733 -16697.733 -16829.54 -16829.54 254.99021 254.99021 44018.716 44018.716 -12.817031 -12.817031 Loop time of 68.7582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.099 hours/ns, 14.544 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 | 68.382 | 68.382 | 68.382 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23022 | 0.23022 | 0.23022 | 0.0 | 0.33 Other | | 0.03175 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47777e+06 ave 2.47777e+06 max 2.47777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477766 Ave neighs/atom = 619.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90747922265, Press = -0.815020335594724 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16697.733 -16697.733 -16829.54 -16829.54 254.99021 254.99021 44018.716 44018.716 -12.817031 -12.817031 67000 -16696.522 -16696.522 -16829.533 -16829.533 257.31795 257.31795 44041.436 44041.436 -935.02051 -935.02051 Loop time of 68.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.071 hours/ns, 14.565 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 | 68.281 | 68.281 | 68.281 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22996 | 0.22996 | 0.22996 | 0.0 | 0.33 Other | | 0.03157 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47741e+06 ave 2.47741e+06 max 2.47741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477408 Ave neighs/atom = 619.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92451393515, Press = 0.0696851389627491 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16696.522 -16696.522 -16829.533 -16829.533 257.31795 257.31795 44041.436 44041.436 -935.02051 -935.02051 68000 -16700.907 -16700.907 -16828.135 -16828.135 246.13224 246.13224 43972.782 43972.782 1881.6933 1881.6933 Loop time of 68.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.971 hours/ns, 14.642 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 | 67.921 | 67.921 | 67.921 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22963 | 0.22963 | 0.22963 | 0.0 | 0.34 Other | | 0.03154 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47644e+06 ave 2.47644e+06 max 2.47644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476438 Ave neighs/atom = 619.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948077878047, Press = -0.338419595977576 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16700.907 -16700.907 -16828.135 -16828.135 246.13224 246.13224 43972.782 43972.782 1881.6933 1881.6933 69000 -16695.498 -16695.498 -16830.226 -16830.226 260.6403 260.6403 44086.267 44086.267 -2797.6337 -2797.6337 Loop time of 68.2168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.949 hours/ns, 14.659 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 | 67.842 | 67.842 | 67.842 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22938 | 0.22938 | 0.22938 | 0.0 | 0.34 Other | | 0.03168 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4788e+06 ave 2.4788e+06 max 2.4788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478804 Ave neighs/atom = 619.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966098776069, Press = -1.11235965521727 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16695.498 -16695.498 -16830.226 -16830.226 260.6403 260.6403 44086.267 44086.267 -2797.6337 -2797.6337 70000 -16699.891 -16699.891 -16829.324 -16829.324 250.3977 250.3977 44002.498 44002.498 609.59414 609.59414 Loop time of 69.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.394 hours/ns, 14.323 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 | 69.438 | 69.438 | 69.438 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23368 | 0.23368 | 0.23368 | 0.0 | 0.33 Other | | 0.03191 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47429e+06 ave 2.47429e+06 max 2.47429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474294 Ave neighs/atom = 618.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968003199203, Press = 0.462320589022067 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16699.891 -16699.891 -16829.324 -16829.324 250.3977 250.3977 44002.498 44002.498 609.59414 609.59414 71000 -16695.825 -16695.825 -16826.815 -16826.815 253.4076 253.4076 44013.352 44013.352 387.12308 387.12308 Loop time of 68.0753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.690 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 | 67.699 | 67.699 | 67.699 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.17 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 0.34 Other | | 0.03166 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47792e+06 ave 2.47792e+06 max 2.47792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477922 Ave neighs/atom = 619.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979588929949, Press = -0.650932589967799 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16695.825 -16695.825 -16826.815 -16826.815 253.4076 253.4076 44013.352 44013.352 387.12308 387.12308 72000 -16698.205 -16698.205 -16828.393 -16828.393 251.85831 251.85831 44038.756 44038.756 -815.01219 -815.01219 Loop time of 67.78 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.828 hours/ns, 14.754 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 | 67.409 | 67.409 | 67.409 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22759 | 0.22759 | 0.22759 | 0.0 | 0.34 Other | | 0.03106 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47719e+06 ave 2.47719e+06 max 2.47719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477186 Ave neighs/atom = 619.297 Neighbor list builds = 0 Dangerous builds = 0 44016.9016702494 LAMMPS calculation completed