LAMMPS (24 Dec 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 = 3.3234407 3.3234407 3.3234407 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 36708.2617731808 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16060.837 -16060.837 -16146.92 -16146.92 333.15 333.15 36708.262 36708.262 2504.7903 2504.7903 1000 -15970.42 -15970.42 -16057.624 -16057.624 337.48686 337.48686 36910.043 36910.043 -1779.7769 -1779.7769 Loop time of 88.5268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.591 hours/ns, 11.296 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.365 | 88.365 | 88.365 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.14 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15970.42 -15970.42 -16057.624 -16057.624 337.48686 337.48686 36910.043 36910.043 -1779.7769 -1779.7769 2000 -15971.836 -15971.836 -16058.093 -16058.093 333.82667 333.82667 36864.865 36864.865 437.16838 437.16838 Loop time of 88.8479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.972 ns/day, 24.680 hours/ns, 11.255 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.651 | 88.651 | 88.651 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 0.03 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.18 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211060.0 ave 211060 max 211060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211060 Ave neighs/atom = 105.53000 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15971.836 -15971.836 -16058.093 -16058.093 333.82667 333.82667 36864.865 36864.865 437.16838 437.16838 3000 -15972.615 -15972.615 -16063.062 -16063.062 350.04133 350.04133 36809.243 36809.243 2779.6392 2779.6392 Loop time of 77.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.537 hours/ns, 12.898 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.371 | 77.371 | 77.371 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025362 | 0.025362 | 0.025362 | 0.0 | 0.03 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.12626 | 0.12626 | 0.12626 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211588.0 ave 211588 max 211588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211588 Ave neighs/atom = 105.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15972.615 -15972.615 -16063.062 -16063.062 350.04133 350.04133 36809.243 36809.243 2779.6392 2779.6392 4000 -15975.976 -15975.976 -16063.579 -16063.579 339.03307 339.03307 36872.456 36872.456 -824.36491 -824.36491 Loop time of 88.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.467 hours/ns, 11.353 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.914 | 87.914 | 87.914 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025466 | 0.025466 | 0.025466 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.15 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212212.0 ave 212212 max 212212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212212 Ave neighs/atom = 106.10600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15975.976 -15975.976 -16063.579 -16063.579 339.0471 318.66471 36799.956 36799.956 2253.3661 2253.3661 5000 -15981.876 -15981.876 -16067.899 -16067.899 332.91707 332.91707 36820.391 36820.391 1681.6956 1681.6956 Loop time of 81.6858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.690 hours/ns, 12.242 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.522 | 81.522 | 81.522 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025608 | 0.025608 | 0.025608 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.16 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212410.0 ave 212410 max 212410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212410 Ave neighs/atom = 106.20500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 307.165648124883, Press = -845.795356474619 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15981.876 -15981.876 -16067.899 -16067.899 332.91707 332.91707 36820.391 36820.391 1681.6956 1681.6956 6000 -15983.938 -15983.938 -16071.506 -16071.506 338.89502 338.89502 36855.461 36855.461 -663.55807 -663.55807 Loop time of 86.5574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.044 hours/ns, 11.553 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.289 | 86.289 | 86.289 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045822 | 0.045822 | 0.045822 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.21135 | 0.21135 | 0.21135 | 0.0 | 0.24 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212552.0 ave 212552 max 212552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212552 Ave neighs/atom = 106.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445015445379, Press = -69.9618662402166 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15983.938 -15983.938 -16071.506 -16071.506 338.89502 338.89502 36855.461 36855.461 -663.55807 -663.55807 7000 -15987.61 -15987.61 -16062.364 -16062.364 289.30573 289.30573 36862.049 36862.049 -320.70548 -320.70548 Loop time of 85.2658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.013 ns/day, 23.685 hours/ns, 11.728 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.069 | 85.069 | 85.069 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.1606 | 0.1606 | 0.1606 | 0.0 | 0.19 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212300.0 ave 212300 max 212300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212300 Ave neighs/atom = 106.15000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862732748599, Press = 2.21329826254203 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15987.61 -15987.61 -16062.364 -16062.364 289.30573 289.30573 36862.049 36862.049 -320.70548 -320.70548 8000 -15982.703 -15982.703 -16068.16 -16068.16 330.72738 330.72738 36871.155 36871.155 -1067.8107 -1067.8107 Loop time of 84.4332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.454 hours/ns, 11.844 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.256 | 84.256 | 84.256 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.14038 | 0.14038 | 0.14038 | 0.0 | 0.17 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211500.0 ave 211500 max 211500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211500 Ave neighs/atom = 105.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.659573806614, Press = -14.4735496400278 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15982.703 -15982.703 -16068.16 -16068.16 330.72738 330.72738 36871.155 36871.155 -1067.8107 -1067.8107 9000 -15984.502 -15984.502 -16065.41 -16065.41 313.12563 313.12563 36822.426 36822.426 1497.5398 1497.5398 Loop time of 84.3452 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.429 hours/ns, 11.856 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.126 | 84.126 | 84.126 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045613 | 0.045613 | 0.045613 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.19 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212022.0 ave 212022 max 212022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212022 Ave neighs/atom = 106.01100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.756384062541, Press = -14.3195719679818 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15984.502 -15984.502 -16065.41 -16065.41 313.12563 313.12563 36822.426 36822.426 1497.5398 1497.5398 10000 -15983.4 -15983.4 -16065.083 -16065.083 316.12009 316.12009 36888.212 36888.212 -1876.3408 -1876.3408 Loop time of 87.7969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.388 hours/ns, 11.390 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.51 | 87.51 | 87.51 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065545 | 0.065545 | 0.065545 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21074 | 0.21074 | 0.21074 | 0.0 | 0.24 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212456.0 ave 212456 max 212456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212456 Ave neighs/atom = 106.22800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.30598438739, Press = -5.53264427585989 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15983.4 -15983.4 -16065.083 -16065.083 316.12009 316.12009 36888.212 36888.212 -1876.3408 -1876.3408 11000 -15984.004 -15984.004 -16063.858 -16063.858 309.04427 309.04427 36841.049 36841.049 688.84194 688.84194 Loop time of 84.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.610 hours/ns, 11.765 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.83 | 84.83 | 84.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025326 | 0.025326 | 0.025326 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.15 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211658.0 ave 211658 max 211658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211658 Ave neighs/atom = 105.82900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.643665570258, Press = 4.34004427547402 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15984.004 -15984.004 -16063.858 -16063.858 309.04427 309.04427 36841.049 36841.049 688.84194 688.84194 12000 -15980.054 -15980.054 -16062.662 -16062.662 319.70284 319.70284 36840.956 36840.956 1001.5793 1001.5793 Loop time of 87.1222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.201 hours/ns, 11.478 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.907 | 86.907 | 86.907 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046053 | 0.046053 | 0.046053 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.15846 | 0.15846 | 0.15846 | 0.0 | 0.18 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212328.0 ave 212328 max 212328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212328 Ave neighs/atom = 106.16400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.572179415084, Press = -3.54750655859841 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15980.054 -15980.054 -16062.662 -16062.662 319.70284 319.70284 36840.956 36840.956 1001.5793 1001.5793 13000 -15981.612 -15981.612 -16065.835 -16065.835 325.95302 325.95302 36861.905 36861.905 -451.01502 -451.01502 Loop time of 75.3101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.147 ns/day, 20.919 hours/ns, 13.278 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.04 | 75.04 | 75.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046276 | 0.046276 | 0.046276 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.21305 | 0.21305 | 0.21305 | 0.0 | 0.28 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211956.0 ave 211956 max 211956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211956 Ave neighs/atom = 105.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.193873796063, Press = 0.690901076246317 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15981.612 -15981.612 -16065.835 -16065.835 325.95302 325.95302 36861.905 36861.905 -451.01502 -451.01502 14000 -15983.388 -15983.388 -16063.437 -16063.437 309.79765 309.79765 36822.221 36822.221 1961.7667 1961.7667 Loop time of 79.8883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.191 hours/ns, 12.517 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.682 | 79.682 | 79.682 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045635 | 0.045635 | 0.045635 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.1352 | 0.1352 | 0.1352 | 0.0 | 0.17 Other | | 0.02564 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211838.0 ave 211838 max 211838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211838 Ave neighs/atom = 105.91900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346114800703, Press = 4.71502778437459 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15983.388 -15983.388 -16063.437 -16063.437 309.79765 309.79765 36822.221 36822.221 1961.7667 1961.7667 15000 -15987.974 -15987.974 -16070.533 -16070.533 319.51149 319.51149 36830.229 36830.229 852.40459 852.40459 Loop time of 105.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.269 hours/ns, 9.490 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.06 | 105.06 | 105.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.02 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.25016 | 0.25016 | 0.25016 | 0.0 | 0.24 Other | | 0.03106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212532.0 ave 212532 max 212532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212532 Ave neighs/atom = 106.26600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093915316075, Press = -4.27507479789044 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15987.974 -15987.974 -16070.533 -16070.533 319.51149 319.51149 36830.229 36830.229 852.40459 852.40459 16000 -15980.164 -15980.164 -16063.931 -16063.931 324.18469 324.18469 36859.879 36859.879 -80.507785 -80.507785 Loop time of 103.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.664 hours/ns, 9.691 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.88 | 102.88 | 102.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055148 | 0.055148 | 0.055148 | 0.0 | 0.05 Output | 8.04e-05 | 8.04e-05 | 8.04e-05 | 0.0 | 0.00 Modify | 0.24176 | 0.24176 | 0.24176 | 0.0 | 0.23 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212514.0 ave 212514 max 212514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212514 Ave neighs/atom = 106.25700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.066461732601, Press = -0.994804285421181 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15980.164 -15980.164 -16063.931 -16063.931 324.18469 324.18469 36859.879 36859.879 -80.507785 -80.507785 17000 -15986.807 -15986.807 -16064.018 -16064.018 298.81384 298.81384 36861.012 36861.012 -487.33109 -487.33109 Loop time of 102.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.603 hours/ns, 9.712 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.7 | 102.7 | 102.7 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045244 | 0.045244 | 0.045244 | 0.0 | 0.04 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.21542 | 0.21542 | 0.21542 | 0.0 | 0.21 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211758.0 ave 211758 max 211758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211758 Ave neighs/atom = 105.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.028979692242, Press = 0.788593221057198 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15986.807 -15986.807 -16064.018 -16064.018 298.81384 298.81384 36861.012 36861.012 -487.33109 -487.33109 18000 -15981.747 -15981.747 -16066.597 -16066.597 328.38024 328.38024 36840.381 36840.381 701.30512 701.30512 Loop time of 103.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.812 hours/ns, 9.641 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.45 | 103.45 | 103.45 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065165 | 0.065165 | 0.065165 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.1738 | 0.1738 | 0.1738 | 0.0 | 0.17 Other | | 0.0308 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211748.0 ave 211748 max 211748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211748 Ave neighs/atom = 105.87400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.115719369365, Press = 0.994019461055538 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15981.747 -15981.747 -16066.597 -16066.597 328.38024 328.38024 36840.381 36840.381 701.30512 701.30512 19000 -15985.483 -15985.483 -16068.42 -16068.42 320.97662 320.97662 36837.375 36837.375 659.14144 659.14144 Loop time of 104.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.035 hours/ns, 9.567 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.29 | 104.29 | 104.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045536 | 0.045536 | 0.045536 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.17451 | 0.17451 | 0.17451 | 0.0 | 0.17 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212090.0 ave 212090 max 212090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212090 Ave neighs/atom = 106.04500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.196561886877, Press = -0.862154683664384 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15985.483 -15985.483 -16068.42 -16068.42 320.97662 320.97662 36837.375 36837.375 659.14144 659.14144 20000 -15984.419 -15984.419 -16063.433 -16063.433 305.79016 305.79016 36811.791 36811.791 2347.9366 2347.9366 Loop time of 102.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.456 hours/ns, 9.762 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.2 | 102.2 | 102.2 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085238 | 0.085238 | 0.085238 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.13 Other | | 0.02082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212404.0 ave 212404 max 212404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212404 Ave neighs/atom = 106.20200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993153626259, Press = -4.88535572624389 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15984.419 -15984.419 -16063.433 -16063.433 305.79016 305.79016 36811.791 36811.791 2347.9366 2347.9366 21000 -15982.899 -15982.899 -16065.893 -16065.893 321.19186 321.19186 36854.156 36854.156 12.688737 12.688737 Loop time of 104.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.140 hours/ns, 9.532 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.6 | 104.6 | 104.6 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085299 | 0.085299 | 0.085299 | 0.0 | 0.08 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.18958 | 0.18958 | 0.18958 | 0.0 | 0.18 Other | | 0.03095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212596.0 ave 212596 max 212596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212596 Ave neighs/atom = 106.29800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.024381208546, Press = -5.48924357975868 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15982.899 -15982.899 -16065.893 -16065.893 321.19186 321.19186 36854.156 36854.156 12.688737 12.688737 22000 -15983.226 -15983.226 -16065.667 -16065.667 319.05355 319.05355 36874.455 36874.455 -1178.4449 -1178.4449 Loop time of 99.9453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.763 hours/ns, 10.005 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.736 | 99.736 | 99.736 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.17181 | 0.17181 | 0.17181 | 0.0 | 0.17 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211812.0 ave 211812 max 211812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211812 Ave neighs/atom = 105.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.155209182702, Press = -1.82919514985246 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15983.226 -15983.226 -16065.667 -16065.667 319.05355 319.05355 36874.455 36874.455 -1178.4449 -1178.4449 23000 -15986.072 -15986.072 -16067.591 -16067.591 315.4888 315.4888 36799.591 36799.591 2691.3369 2691.3369 Loop time of 102.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.516 hours/ns, 9.741 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.34 | 102.34 | 102.34 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065601 | 0.065601 | 0.065601 | 0.0 | 0.06 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.22157 | 0.22157 | 0.22157 | 0.0 | 0.22 Other | | 0.03199 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211786.0 ave 211786 max 211786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211786 Ave neighs/atom = 105.89300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.118169159455, Press = -0.931699040870431 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15986.072 -15986.072 -16067.591 -16067.591 315.4888 315.4888 36799.591 36799.591 2691.3369 2691.3369 24000 -15986.511 -15986.511 -16069.434 -16069.434 320.92265 320.92265 36799.048 36799.048 2569.105 2569.105 Loop time of 101.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.074 hours/ns, 9.894 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.75 | 100.75 | 100.75 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.10 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.2037 | 0.2037 | 0.2037 | 0.0 | 0.20 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212596.0 ave 212596 max 212596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212596 Ave neighs/atom = 106.29800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081194922189, Press = -4.69951287216017 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15986.511 -15986.511 -16069.434 -16069.434 320.92265 320.92265 36799.048 36799.048 2569.105 2569.105 25000 -15984.287 -15984.287 -16065.735 -16065.735 315.21117 315.21117 36837.624 36837.624 682.87492 682.87492 Loop time of 105.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.07 | 105.07 | 105.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.02 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.14 Other | | 0.03094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212858.0 ave 212858 max 212858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212858 Ave neighs/atom = 106.42900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099068797815, Press = -3.34817099963329 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15984.287 -15984.287 -16065.735 -16065.735 315.21117 315.21117 36837.624 36837.624 682.87492 682.87492 26000 -15985.303 -15985.303 -16064.751 -16064.751 307.47497 307.47497 36886.034 36886.034 -1843.2051 -1843.2051 Loop time of 103.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.662 hours/ns, 9.691 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.02 | 103.02 | 103.02 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.13 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212138.0 ave 212138 max 212138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212138 Ave neighs/atom = 106.06900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.156477186487, Press = -2.70697112664594 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15985.303 -15985.303 -16064.751 -16064.751 307.47497 307.47497 36886.034 36886.034 -1843.2051 -1843.2051 27000 -15983.281 -15983.281 -16060.952 -16060.952 300.59548 300.59548 36894.431 36894.431 -1581.0024 -1581.0024 Loop time of 108.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.090 hours/ns, 9.232 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.98 | 107.98 | 107.98 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045355 | 0.045355 | 0.045355 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.29024 | 0.29024 | 0.29024 | 0.0 | 0.27 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211156.0 ave 211156 max 211156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211156 Ave neighs/atom = 105.57800 Neighbor list builds = 0 Dangerous builds = 0 36854.8046520254 LAMMPS calculation completed p Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16013.203 -16013.203 -16079.674 -16079.674 257.24856 257.24856 36793.624 36793.624 1132.2679 1132.2679 28000 -16017.269 -16017.269 -16077.321 -16077.321 232.40776 232.40776 36852.931 36852.931 -1798.7994 -1798.7994 Loop time of 101.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.257 hours/ns, 9.830 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.53 | 101.53 | 101.53 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045064 | 0.045064 | 0.045064 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.13874 | 0.13874 | 0.13874 | 0.0 | 0.14 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214058.0 ave 214058 max 214058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214058 Ave neighs/atom = 107.02900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.114238169196, Press = 0.57675241534865 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16017.269 -16017.269 -16077.321 -16077.321 232.40776 232.40776 36852.931 36852.931 -1798.7994 -1798.7994 29000 -16013.3 -16013.3 -16078.739 -16078.739 253.25543 253.25543 36781.192 36781.192 1811.8479 1811.8479 Loop time of 98.6091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.391 hours/ns, 10.141 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.442 | 98.442 | 98.442 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.11 Other | | 0.03084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212644.0 ave 212644 max 212644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212644 Ave neighs/atom = 106.32200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146036478822, Press = 2.72973660483302 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16013.3 -16013.3 -16078.739 -16078.739 253.25543 253.25543 36781.192 36781.192 1811.8479 1811.8479 30000 -16015.336 -16015.336 -16081.303 -16081.303 255.30049 255.30049 36811.055 36811.055 139.66982 139.66982 Loop time of 99.7122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.698 hours/ns, 10.029 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.436 | 99.436 | 99.436 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024876 | 0.024876 | 0.024876 | 0.0 | 0.02 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.24021 | 0.24021 | 0.24021 | 0.0 | 0.24 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213854.0 ave 213854 max 213854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213854 Ave neighs/atom = 106.92700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1996359459, Press = 0.503465228188317 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16015.336 -16015.336 -16081.303 -16081.303 255.30049 255.30049 36811.055 36811.055 139.66982 139.66982 31000 -16017.91 -16017.91 -16081.038 -16081.038 244.31248 244.31248 36837.479 36837.479 -1589.3244 -1589.3244 Loop time of 95.3046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.474 hours/ns, 10.493 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.039 | 95.039 | 95.039 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064763 | 0.064763 | 0.064763 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19008 | 0.19008 | 0.19008 | 0.0 | 0.20 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213706.0 ave 213706 max 213706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213706 Ave neighs/atom = 106.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154995203524, Press = 0.427622006853429 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16017.91 -16017.91 -16081.038 -16081.038 244.31248 244.31248 36837.479 36837.479 -1589.3244 -1589.3244 32000 -16014.926 -16014.926 -16079.273 -16079.273 249.02888 249.02888 36811.258 36811.258 234.05424 234.05424 Loop time of 95.4644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.518 hours/ns, 10.475 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.284 | 95.284 | 95.284 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.12469 | 0.12469 | 0.12469 | 0.0 | 0.13 Other | | 0.03084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213254.0 ave 213254 max 213254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213254 Ave neighs/atom = 106.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151617700705, Press = 1.69942783319654 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16014.926 -16014.926 -16079.273 -16079.273 249.02888 249.02888 36811.258 36811.258 234.05424 234.05424 33000 -16017.356 -16017.356 -16080.09 -16080.09 242.78766 242.78766 36782.776 36782.776 1603.5949 1603.5949 Loop time of 92.0721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.576 hours/ns, 10.861 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.771 | 91.771 | 91.771 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.24501 | 0.24501 | 0.24501 | 0.0 | 0.27 Other | | 0.03079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213616.0 ave 213616 max 213616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213616 Ave neighs/atom = 106.80800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.111172654367, Press = 0.920012267502358 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16017.356 -16017.356 -16080.09 -16080.09 242.78766 242.78766 36782.776 36782.776 1603.5949 1603.5949 34000 -16016.327 -16016.327 -16080.155 -16080.155 247.02308 247.02308 36793.154 36793.154 1015.5824 1015.5824 Loop time of 91.3219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.946 ns/day, 25.367 hours/ns, 10.950 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.11 | 91.11 | 91.11 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025024 | 0.025024 | 0.025024 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.15643 | 0.15643 | 0.15643 | 0.0 | 0.17 Other | | 0.03081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213560.0 ave 213560 max 213560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213560 Ave neighs/atom = 106.78000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144106463513, Press = 0.99624733851261 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank meI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16003.749 -16003.749 -16073.062 -16073.062 268.2456 268.2456 36789.875 36789.875 2187.4289 2187.4289 35000 -16003.621 -16003.621 -16071.596 -16071.596 263.07015 263.07015 36875.886 36875.886 -2227.244 -2227.244 Loop time of 95.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.436 hours/ns, 10.507 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.945 | 94.945 | 94.945 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044883 | 0.044883 | 0.044883 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.12 Other | | 0.07064 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213172.0 ave 213172 max 213172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213172 Ave neighs/atom = 106.58600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20097241933, Press = 0.481502525652572 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16003.621 -16003.621 -16071.596 -16071.596 263.07015 263.07015 36875.886 36875.886 -2227.244 -2227.244 36000 -16005.565 -16005.565 -16074.348 -16074.348 266.19355 266.19355 36806.42 36806.42 1172.4185 1172.4185 Loop time of 91.6305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.453 hours/ns, 10.913 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.424 | 91.424 | 91.424 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 0.03 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.17068 | 0.17068 | 0.17068 | 0.0 | 0.19 Other | | 0.01059 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212016.0 ave 212016 max 212016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212016 Ave neighs/atom = 106.00800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219967282181, Press = 1.31201547690239 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16005.565 -16005.565 -16074.348 -16074.348 266.19355 266.19355 36806.42 36806.42 1172.4185 1172.4185 37000 -16006.616 -16006.616 -16077.772 -16077.772 275.38125 275.38125 36840.592 36840.592 -1049.2388 -1049.2388 Loop time of 85.2358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.677 hours/ns, 11.732 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.07 | 85.07 | 85.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 0.15 Other | | 0.01062 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213166.0 ave 213166 max 213166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213166 Ave neighs/atom = 106.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182050946241, Press = -0.602269904411209 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16006.616 -16006.616 -16077.772 -16077.772 275.38125 275.38125 36840.592 36840.592 -1049.2388 -1049.2388 38000 -16003.378 -16003.378 -16075.709 -16075.709 279.93096 279.93096 36824.148 36824.148 167.17075 167.17075 Loop time of 85.6316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.787 hours/ns, 11.678 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.444 | 85.444 | 85.444 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.15 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213166.0 ave 213166 max 213166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213166 Ave neighs/atom = 106.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250316069115, Press = 2.25125239889523 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16003.378 -16003.378 -16075.709 -16075.709 279.93096 279.93096 36824.148 36824.148 167.17075 167.17075 39000 -16001.317 -16001.317 -16073.951 -16073.951 281.09983 281.09983 36854.378 36854.378 -1209.6495 -1209.6495 Loop time of 83.7056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.252 hours/ns, 11.947 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.539 | 83.539 | 83.539 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025256 | 0.025256 | 0.025256 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.13 Other | | 0.0306 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212990.0 ave 212990 max 212990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212990 Ave neighs/atom = 106.49500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233874069509, Press = -0.732567140759577 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16001.317 -16001.317 -16073.951 -16073.951 281.09983 281.09983 36854.378 36854.378 -1209.6495 -1209.6495 40000 -16005.211 -16005.211 -16075.747 -16075.747 272.98143 272.98143 36782.98 36782.98 2266.1371 2266.1371 Loop time of 78.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.940 hours/ns, 12.661 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.765 | 78.765 | 78.765 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045035 | 0.045035 | 0.045035 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.18 Other | | 0.03068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212732.0 ave 212732 max 212732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212732 Ave neighs/atom = 106.36600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221744656123, Press = 1.66007416911527 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16005.211 -16005.211 -16075.747 -16075.747 272.98143 272.98143 36782.98 36782.98 2266.1371 2266.1371 41000 -16008.983 -16008.983 -16077.371 -16077.371 264.66728 264.66728 36844.302 36844.302 -1194.3088 -1194.3088 Loop time of 81.588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.059 ns/day, 22.663 hours/ns, 12.257 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.322 | 81.322 | 81.322 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 0.26 Other | | 0.0306 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213702.0 ave 213702 max 213702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213702 Ave neighs/atom = 106.85100 Neighbor lbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94121945415, Press = 0.748098047490986 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15972.823 -15972.823 -16060.755 -16060.755 340.30597 340.30597 36818.612 36818.612 2503.1339 2503.1339 42000 -15972.743 -15972.743 -16060.624 -16060.624 340.10576 340.10576 36864.701 36864.701 107.19517 107.19517 Loop time of 74.9551 on 1 procs for 1000 steps with 2000 atoms Performance: 1.153 ns/day, 20.821 hours/ns, 13.341 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.759 | 74.759 | 74.759 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14007 | 0.14007 | 0.14007 | 0.0 | 0.19 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211954.0 ave 211954 max 211954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211954 Ave neighs/atom = 105.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941881935946, Press = -1.31220196655862 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15972.743 -15972.743 -16060.624 -16060.624 340.10576 340.10576 36864.701 36864.701 107.19517 107.19517 43000 -15973.399 -15973.399 -16058.565 -16058.565 329.60133 329.60133 36930.382 36930.382 -3114.8731 -3114.8731 Loop time of 79.2197 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.005 hours/ns, 12.623 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.062 | 79.062 | 79.062 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.15 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211416.0 ave 211416 max 211416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211416 Ave neighs/atom = 105.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933066833003, Press = 0.429174785636412 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15973.399 -15973.399 -16058.565 -16058.565 329.60133 329.60133 36930.382 36930.382 -3114.8731 -3114.8731 44000 -15972.768 -15972.768 -16059.883 -16059.883 337.14722 337.14722 36840.937 36840.937 1499.4469 1499.4469 Loop time of 74.8971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.805 hours/ns, 13.352 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.702 | 74.702 | 74.702 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 0.03 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.21 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210558.0 ave 210558 max 210558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210558 Ave neighs/atom = 105.27900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916365667053, Press = 0.987070317319037 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15972.768 -15972.768 -16059.883 -16059.883 337.14722 337.14722 36840.937 36840.937 1499.4469 1499.4469 45000 -15972.665 -15972.665 -16059.583 -16059.583 336.3821 336.3821 36878.884 36878.884 -497.71838 -497.71838 Loop time of 76.7304 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.314 hours/ns, 13.033 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.564 | 76.564 | 76.564 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.17 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211622.0 ave 211622 max 211622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211622 Ave neighs/atom = 105.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921347217292, Press = -0.307702001758071 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15972.665 -15972.665 -16059.583 -16059.583 336.3821 336.3821 36878.884 36878.884 -497.71838 -497.71838 46000 -15973.174 -15973.174 -16057.185 -16057.185 325.13141 325.13141 36881.618 36881.618 -367.47967 -367.47967 Loop time of 72.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.214 hours/ns, 13.742 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.579 | 72.579 | 72.579 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06614 | 0.06614 | 0.06614 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.15 Other | | 0.01403 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211178.0 ave 211178 max 211178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211178 Ave neighs/atom = 105.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865112337626, Press = 0.618116777065317 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15973.174 -15973.174 -16057.185 -16057.185 325.13141 325.13141 36881.618 36881.618 -367.47967 -367.47967 47000 -15972.561 -15972.561 -16060.47 -16060.47 340.21795 340.21795 36813.927 36813.927 2818.0635 2818.0635 Loop time of 79.6256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.459 | 79.459 | 79.459 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.16 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211128.0 ave 211128 max 211128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211128 Ave neighs/atom = 105.56400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918087347105, Press = -0.632826788560578 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15972.561 -15972.561 -16060.47 -16060.47 340.21795 340.21795 36813.927 36813.927 2818.0635 2818.0635 48000 -15974.861 -15974.861 -16060.24 -16060.24 330.42681 330.42681 36928.958 36928.958 -3467.0419 -3467.0419 Loop time of 74.4647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.160 ns/day, 20.685 hours/ns, 13.429 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.15 | 74.15 | 74.15 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083762 | 0.083762 | 0.083762 | 0.0 | 0.11 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.22052 | 0.22052 | 0.22052 | 0.0 | 0.30 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212124.0 ave 212124 max 212124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212124 Ave neighs/atom = 106.06200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955116830448, Press = -0.540632532371731 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15974.861 -15974.861 -16060.24 -16060.24 330.42681 330.42681 36928.958 36928.958 -3467.0419 -3467.0419 49000 -15969.283 -15969.283 -16057.102 -16057.102 339.86813 339.86813 36899.275 36899.275 -1214.9109 -1214.9109 Loop time of 70.8688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.686 hours/ns, 14.111 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 | 70.722 | 70.722 | 70.722 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.09092 | 0.09092 | 0.09092 | 0.0 | 0.13 Other | | 0.03016 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210566.0 ave 210566 max 210566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210566 Ave neighs/atom = 105.28300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988088931122, Press = 1.05190480054535 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15969.283 -15969.283 -16057.102 -16057.102 339.86813 339.86813 36899.275 36899.275 -1214.9109 -1214.9109 50000 -15973.911 -15973.911 -16061.538 -16061.538 339.126 339.126 36831.962 36831.962 1668.5071 1668.5071 Loop time of 79.1838 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.975 | 78.975 | 78.975 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045203 | 0.045203 | 0.045203 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 0.19 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210812.0 ave 210812 max 210812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210812 Ave neighs/atom = 105.40600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033584693579, Press = 0.673889917698606 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15973.911 -15973.911 -16061.538 -16061.538 339.126 339.126 36831.962 36831.962 1668.5071 1668.5071 51000 -15972.461 -15972.461 -16060.687 -16060.687 341.44246 341.44246 36837.91 36837.91 1460.1011 1460.1011 Loop time of 80.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.423 hours/ns, 12.388 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.493 | 80.493 | 80.493 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065675 | 0.065675 | 0.065675 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.19 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212118.0 ave 212118 max 212118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212118 Ave neighs/atom = 106.05900 Neighbor list builds = 0 Dangerous builds = 0 36868.6881752287 LAMMPS calculation completed