LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 # For Simulator : LAMMPS Stable release 29 September 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.3559572 5.3559572 5.3559572 Created orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296) Initial system volume: 153642.474252245 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation - pair reaxff command: - fix qeq/reaxff command: The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reaxff, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 609.5 | 609.5 | 609.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -830701.27 -36022.616 -838644.73 -36367.077 333.15 333.15 153642.47 153642.47 2363.3917 2394.7067 1000 -822024.78 -35646.368 -830275.22 -36004.141 346.025 346.025 153401.14 153401.14 464.00244 470.15047 Loop time of 345.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.250 ns/day, 96.109 hours/ns, 2.890 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.48 | 264.48 | 264.48 | 0.0 | 76.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07109 | 0.07109 | 0.07109 | 0.0 | 0.02 Output | 0.00023643 | 0.00023643 | 0.00023643 | 0.0 | 0.00 Modify | 81.409 | 81.409 | 81.409 | 0.0 | 23.53 Other | | 0.03673 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15171 ave 15171 max 15171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8731e+06 ave 1.8731e+06 max 1.8731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1873098 Ave neighs/atom = 234.13725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -822024.78 -35646.368 -830275.22 -36004.141 346.025 346.025 153401.14 153401.14 464.00244 470.15047 2000 -822982.96 -35687.918 -830338.97 -36006.905 308.51227 308.51227 153532.64 153532.64 -747.63041 -757.53651 Loop time of 350.422 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.339 hours/ns, 2.854 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.04 | 268.04 | 268.04 | 0.0 | 76.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072633 | 0.072633 | 0.072633 | 0.0 | 0.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 82.271 | 82.271 | 82.271 | 0.0 | 23.48 Other | | 0.03625 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15801 ave 15801 max 15801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8336e+06 ave 1.8336e+06 max 1.8336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833599 Ave neighs/atom = 229.19987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -822982.96 -35687.918 -830338.97 -36006.905 308.51227 308.51227 153532.64 153532.64 -747.63041 -757.53651 3000 -822374.85 -35661.549 -830471.04 -36012.632 339.55532 339.55532 153509.85 153509.85 -191.24891 -193.78296 Loop time of 351.315 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.588 hours/ns, 2.846 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.62 | 268.62 | 268.62 | 0.0 | 76.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071762 | 0.071762 | 0.071762 | 0.0 | 0.02 Output | 0.00013031 | 0.00013031 | 0.00013031 | 0.0 | 0.00 Modify | 82.585 | 82.585 | 82.585 | 0.0 | 23.51 Other | | 0.03547 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15863 ave 15863 max 15863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83304e+06 ave 1.83304e+06 max 1.83304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833040 Ave neighs/atom = 229.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -822374.85 -35661.549 -830471.04 -36012.632 339.55532 339.55532 153509.85 153509.85 -191.24891 -193.78296 4000 -822811.52 -35680.484 -830628.86 -36019.476 327.86072 327.86072 153583.76 153583.76 -652.12282 -660.76345 Loop time of 351.411 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.614 hours/ns, 2.846 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.71 | 268.71 | 268.71 | 0.0 | 76.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071606 | 0.071606 | 0.071606 | 0.0 | 0.02 Output | 0.00023955 | 0.00023955 | 0.00023955 | 0.0 | 0.00 Modify | 82.591 | 82.591 | 82.591 | 0.0 | 23.50 Other | | 0.03559 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15785 ave 15785 max 15785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83329e+06 ave 1.83329e+06 max 1.83329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833287 Ave neighs/atom = 229.16088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -822811.52 -35680.484 -830628.86 -36019.476 327.86072 327.86072 153583.76 153583.76 -652.12282 -660.76345 5000 -822517.49 -35667.734 -830457.47 -36012.044 333.0038 333.0038 153519.82 153519.82 -338.1025 -342.58236 Loop time of 351.804 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.723 hours/ns, 2.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.89 | 268.89 | 268.89 | 0.0 | 76.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071786 | 0.071786 | 0.071786 | 0.0 | 0.02 Output | 9.3867e-05 | 9.3867e-05 | 9.3867e-05 | 0.0 | 0.00 Modify | 82.803 | 82.803 | 82.803 | 0.0 | 23.54 Other | | 0.03529 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15810 ave 15810 max 15810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83214e+06 ave 1.83214e+06 max 1.83214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832145 Ave neighs/atom = 229.01812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.68952140097, Press = -449.56422967893 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -822517.49 -35667.734 -830457.47 -36012.044 333.0038 333.0038 153519.82 153519.82 -338.1025 -342.58236 6000 -822673.66 -35674.506 -830643.54 -36020.113 334.25809 334.25809 153345.41 153345.41 793.75366 804.2709 Loop time of 351.673 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.687 hours/ns, 2.844 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.92 | 268.92 | 268.92 | 0.0 | 76.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071577 | 0.071577 | 0.071577 | 0.0 | 0.02 Output | 9.2904e-05 | 9.2904e-05 | 9.2904e-05 | 0.0 | 0.00 Modify | 82.646 | 82.646 | 82.646 | 0.0 | 23.50 Other | | 0.03528 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15842 ave 15842 max 15842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8326e+06 ave 1.8326e+06 max 1.8326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832605 Ave neighs/atom = 229.07563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882896173909, Press = -32.2827045628416 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -822673.66 -35674.506 -830643.54 -36020.113 334.25809 334.25809 153345.41 153345.41 793.75366 804.2709 7000 -822646.47 -35673.327 -830674.62 -36021.461 336.70205 336.70205 153367.47 153367.47 852.4567 863.75175 Loop time of 351.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.745 hours/ns, 2.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.03 | 269.03 | 269.03 | 0.0 | 76.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071792 | 0.071792 | 0.071792 | 0.0 | 0.02 Output | 8.7103e-05 | 8.7103e-05 | 8.7103e-05 | 0.0 | 0.00 Modify | 82.741 | 82.741 | 82.741 | 0.0 | 23.51 Other | | 0.03519 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15861 ave 15861 max 15861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83486e+06 ave 1.83486e+06 max 1.83486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834861 Ave neighs/atom = 229.35763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408372598244, Press = -10.4717939403852 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -822646.47 -35673.327 -830674.62 -36021.461 336.70205 336.70205 153367.47 153367.47 852.4567 863.75176 8000 -822522.04 -35667.931 -830608.1 -36018.576 339.13068 339.13068 153384.81 153384.81 620.39209 628.61229 Loop time of 352.113 on 1 procs for 1000 steps with 8000 atoms Performance: 0.245 ns/day, 97.809 hours/ns, 2.840 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.28 | 269.28 | 269.28 | 0.0 | 76.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071601 | 0.071601 | 0.071601 | 0.0 | 0.02 Output | 8.6141e-05 | 8.6141e-05 | 8.6141e-05 | 0.0 | 0.00 Modify | 82.73 | 82.73 | 82.73 | 0.0 | 23.50 Other | | 0.03501 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15879 ave 15879 max 15879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83516e+06 ave 1.83516e+06 max 1.83516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1835163 Ave neighs/atom = 229.39538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091663354345, Press = -6.93035574729947 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -822522.04 -35667.931 -830608.1 -36018.576 339.13068 339.13068 153384.81 153384.81 620.39209 628.61229 9000 -822775.43 -35678.919 -830591.02 -36017.835 327.78688 327.78688 153556.41 153556.41 -493.0006 -499.53286 Loop time of 351.573 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.659 hours/ns, 2.844 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.83 | 268.83 | 268.83 | 0.0 | 76.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071755 | 0.071755 | 0.071755 | 0.0 | 0.02 Output | 8.3907e-05 | 8.3907e-05 | 8.3907e-05 | 0.0 | 0.00 Modify | 82.636 | 82.636 | 82.636 | 0.0 | 23.50 Other | | 0.03538 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15832 ave 15832 max 15832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83506e+06 ave 1.83506e+06 max 1.83506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1835058 Ave neighs/atom = 229.38225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.214901606569, Press = -6.29864259225959 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -822775.43 -35678.919 -830591.02 -36017.835 327.78688 327.78688 153556.41 153556.41 -493.0006 -499.53286 10000 -822497 -35666.845 -830469.89 -36012.583 334.3841 334.3841 153403.59 153403.59 468.21341 474.41723 Loop time of 352.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.245 ns/day, 97.815 hours/ns, 2.840 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.26 | 269.26 | 269.26 | 0.0 | 76.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072223 | 0.072223 | 0.072223 | 0.0 | 0.02 Output | 8.0982e-05 | 8.0982e-05 | 8.0982e-05 | 0.0 | 0.00 Modify | 82.769 | 82.769 | 82.769 | 0.0 | 23.50 Other | | 0.03533 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15785 ave 15785 max 15785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83192e+06 ave 1.83192e+06 max 1.83192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831918 Ave neighs/atom = 228.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208322374078, Press = -12.2702405034324 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -822497 -35666.845 -830469.89 -36012.583 334.3841 334.3841 153403.59 153403.59 468.21341 474.41723 11000 -822702.39 -35675.752 -830573.64 -36017.082 330.12141 330.12141 153367.01 153367.01 640.85747 649.34883 Loop time of 351.806 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.724 hours/ns, 2.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.77 | 268.77 | 268.77 | 0.0 | 76.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070437 | 0.070437 | 0.070437 | 0.0 | 0.02 Output | 8.6593e-05 | 8.6593e-05 | 8.6593e-05 | 0.0 | 0.00 Modify | 82.933 | 82.933 | 82.933 | 0.0 | 23.57 Other | | 0.03423 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15833 ave 15833 max 15833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83403e+06 ave 1.83403e+06 max 1.83403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834033 Ave neighs/atom = 229.25412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341045830924, Press = -2.31245110187049 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -822702.39 -35675.752 -830573.64 -36017.082 330.12141 330.12141 153367.01 153367.01 640.85747 649.34883 12000 -822515.8 -35667.661 -830441.8 -36011.364 332.41744 332.41744 153575.06 153575.06 -620.25347 -628.47183 Loop time of 351.763 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.712 hours/ns, 2.843 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.74 | 268.74 | 268.74 | 0.0 | 76.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069879 | 0.069879 | 0.069879 | 0.0 | 0.02 Output | 8.6753e-05 | 8.6753e-05 | 8.6753e-05 | 0.0 | 0.00 Modify | 82.922 | 82.922 | 82.922 | 0.0 | 23.57 Other | | 0.03441 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15857 ave 15857 max 15857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83459e+06 ave 1.83459e+06 max 1.83459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834592 Ave neighs/atom = 229.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481875338749, Press = -1.532097991673 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -822515.8 -35667.661 -830441.8 -36011.364 332.41744 332.41744 153575.06 153575.06 -620.25347 -628.47183 13000 -822752.83 -35677.939 -830674.8 -36021.468 332.24873 332.24873 153593.91 153593.91 -609.11343 -617.18418 Loop time of 351.343 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.595 hours/ns, 2.846 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.59 | 268.59 | 268.59 | 0.0 | 76.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069974 | 0.069974 | 0.069974 | 0.0 | 0.02 Output | 8.3888e-05 | 8.3888e-05 | 8.3888e-05 | 0.0 | 0.00 Modify | 82.647 | 82.647 | 82.647 | 0.0 | 23.52 Other | | 0.0343 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15810 ave 15810 max 15810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83242e+06 ave 1.83242e+06 max 1.83242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832421 Ave neighs/atom = 229.05263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398466108091, Press = -3.4841047417067 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -822752.83 -35677.939 -830674.8 -36021.468 332.24873 332.24873 153593.91 153593.91 -609.11343 -617.18418 14000 -822508.91 -35667.362 -830522.91 -36014.882 336.1081 336.1081 153359.59 153359.59 689.0744 698.20464 Loop time of 351.358 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.600 hours/ns, 2.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.62 | 268.62 | 268.62 | 0.0 | 76.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069999 | 0.069999 | 0.069999 | 0.0 | 0.02 Output | 8.4267e-05 | 8.4267e-05 | 8.4267e-05 | 0.0 | 0.00 Modify | 82.637 | 82.637 | 82.637 | 0.0 | 23.52 Other | | 0.03439 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15773 ave 15773 max 15773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83067e+06 ave 1.83067e+06 max 1.83067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1830674 Ave neighs/atom = 228.83425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299066492268, Press = -4.02741712148211 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -822508.91 -35667.362 -830522.91 -36014.882 336.1081 336.1081 153359.59 153359.59 689.0744 698.20464 15000 -822634 -35672.786 -830635.34 -36019.757 335.57759 335.57759 153373.47 153373.47 746.67808 756.57157 Loop time of 351.421 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.617 hours/ns, 2.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.66 | 268.66 | 268.66 | 0.0 | 76.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069929 | 0.069929 | 0.069929 | 0.0 | 0.02 Output | 8.4839e-05 | 8.4839e-05 | 8.4839e-05 | 0.0 | 0.00 Modify | 82.659 | 82.659 | 82.659 | 0.0 | 23.52 Other | | 0.03421 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15869 ave 15869 max 15869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8348e+06 ave 1.8348e+06 max 1.8348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834804 Ave neighs/atom = 229.3505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282268683974, Press = -1.69039041239959 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -822634 -35672.786 -830635.34 -36019.757 335.57759 335.57759 153373.47 153373.47 746.67808 756.57157 16000 -822823.14 -35680.988 -830740.63 -36024.323 332.06041 332.06041 153489.98 153489.98 67.089439 67.978375 Loop time of 351.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.600 hours/ns, 2.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.53 | 268.53 | 268.53 | 0.0 | 76.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070303 | 0.070303 | 0.070303 | 0.0 | 0.02 Output | 8.2575e-05 | 8.2575e-05 | 8.2575e-05 | 0.0 | 0.00 Modify | 82.724 | 82.724 | 82.724 | 0.0 | 23.54 Other | | 0.03447 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15803 ave 15803 max 15803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83435e+06 ave 1.83435e+06 max 1.83435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834354 Ave neighs/atom = 229.29425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218731974761, Press = -1.66674061744626 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -822823.14 -35680.988 -830740.63 -36024.323 332.06041 332.06041 153489.98 153489.98 67.089441 67.978376 17000 -822564.99 -35669.794 -830562.85 -36016.614 335.43162 335.43162 153564.19 153564.19 -458.32685 -464.39968 Loop time of 351.358 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.599 hours/ns, 2.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.44 | 268.44 | 268.44 | 0.0 | 76.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070007 | 0.070007 | 0.070007 | 0.0 | 0.02 Output | 8.3256e-05 | 8.3256e-05 | 8.3256e-05 | 0.0 | 0.00 Modify | 82.814 | 82.814 | 82.814 | 0.0 | 23.57 Other | | 0.03408 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15770 ave 15770 max 15770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83304e+06 ave 1.83304e+06 max 1.83304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833039 Ave neighs/atom = 229.12987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12295954131, Press = -3.04688708134948 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -822564.99 -35669.794 -830562.85 -36016.614 335.43162 335.43162 153564.19 153564.19 -458.32685 -464.39968 18000 -822713.99 -35676.255 -830556.63 -36016.344 328.92127 328.92127 153483.67 153483.67 -95.97376 -97.245412 Loop time of 351.526 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.646 hours/ns, 2.845 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.67 | 268.67 | 268.67 | 0.0 | 76.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070175 | 0.070175 | 0.070175 | 0.0 | 0.02 Output | 8.0671e-05 | 8.0671e-05 | 8.0671e-05 | 0.0 | 0.00 Modify | 82.751 | 82.751 | 82.751 | 0.0 | 23.54 Other | | 0.03406 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15793 ave 15793 max 15793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83236e+06 ave 1.83236e+06 max 1.83236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832355 Ave neighs/atom = 229.04438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023235582684, Press = -2.35622285330979 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -822713.99 -35676.255 -830556.63 -36016.344 328.92127 328.92127 153483.67 153483.67 -95.97376 -97.245412 19000 -822618.21 -35672.101 -830459.26 -36012.122 328.85504 328.85504 153474.24 153474.24 -211.78762 -214.5938 Loop time of 351.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.682 hours/ns, 2.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.89 | 268.89 | 268.89 | 0.0 | 76.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070234 | 0.070234 | 0.070234 | 0.0 | 0.02 Output | 8.2184e-05 | 8.2184e-05 | 8.2184e-05 | 0.0 | 0.00 Modify | 82.656 | 82.656 | 82.656 | 0.0 | 23.50 Other | | 0.03408 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15836 ave 15836 max 15836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83322e+06 ave 1.83322e+06 max 1.83322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833217 Ave neighs/atom = 229.15213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994922347894, Press = -1.82676096343487 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -822618.21 -35672.101 -830459.26 -36012.122 328.85504 328.85504 153474.24 153474.24 -211.78762 -214.5938 20000 -822738.47 -35677.316 -830648.83 -36020.342 331.76176 331.76176 153432.15 153432.15 312.13017 316.26589 Loop time of 351.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.682 hours/ns, 2.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.71 | 268.71 | 268.71 | 0.0 | 76.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069922 | 0.069922 | 0.069922 | 0.0 | 0.02 Output | 8.4288e-05 | 8.4288e-05 | 8.4288e-05 | 0.0 | 0.00 Modify | 82.845 | 82.845 | 82.845 | 0.0 | 23.56 Other | | 0.03433 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15857 ave 15857 max 15857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8331e+06 ave 1.8331e+06 max 1.8331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833095 Ave neighs/atom = 229.13688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953323850258, Press = -0.451652143729453 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -822738.47 -35677.316 -830648.83 -36020.342 331.76176 331.76176 153432.15 153432.15 312.13017 316.26589 21000 -822563.04 -35669.709 -830609.97 -36018.657 337.48935 337.48935 153576.45 153576.45 -490.35279 -496.84996 Loop time of 351.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.733 hours/ns, 2.842 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.94 | 268.94 | 268.94 | 0.0 | 76.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070126 | 0.070126 | 0.070126 | 0.0 | 0.02 Output | 8.0461e-05 | 8.0461e-05 | 8.0461e-05 | 0.0 | 0.00 Modify | 82.8 | 82.8 | 82.8 | 0.0 | 23.53 Other | | 0.03423 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83338e+06 ave 1.83338e+06 max 1.83338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833376 Ave neighs/atom = 229.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959132480834, Press = -0.803707217176203 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -822563.04 -35669.709 -830609.97 -36018.657 337.48935 337.48935 153576.45 153576.45 -490.35279 -496.84996 22000 -822630.47 -35672.633 -830544.77 -36015.83 331.92699 331.92699 153468.83 153468.83 83.050189 84.150604 Loop time of 351.668 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.686 hours/ns, 2.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.81 | 268.81 | 268.81 | 0.0 | 76.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070132 | 0.070132 | 0.070132 | 0.0 | 0.02 Output | 8.3897e-05 | 8.3897e-05 | 8.3897e-05 | 0.0 | 0.00 Modify | 82.757 | 82.757 | 82.757 | 0.0 | 23.53 Other | | 0.03458 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15880 ave 15880 max 15880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83141e+06 ave 1.83141e+06 max 1.83141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831406 Ave neighs/atom = 228.92575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042939621642, Press = -2.5958754442628 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -822630.47 -35672.633 -830544.77 -36015.83 331.92699 331.92699 153468.83 153468.83 83.050189 84.150604 23000 -822545.55 -35668.951 -830513.29 -36014.464 334.16791 334.16791 153411.89 153411.89 328.74127 333.0971 Loop time of 351.842 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.734 hours/ns, 2.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.02 | 269.02 | 269.02 | 0.0 | 76.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070545 | 0.070545 | 0.070545 | 0.0 | 0.02 Output | 8.6372e-05 | 8.6372e-05 | 8.6372e-05 | 0.0 | 0.00 Modify | 82.722 | 82.722 | 82.722 | 0.0 | 23.51 Other | | 0.03422 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15895 ave 15895 max 15895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83341e+06 ave 1.83341e+06 max 1.83341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833413 Ave neighs/atom = 229.17663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.037539109739, Press = -1.46447885126878 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -822545.55 -35668.951 -830513.29 -36014.464 334.16791 334.16791 153411.89 153411.89 328.74127 333.0971 24000 -822812.21 -35680.514 -830585.4 -36017.592 326.00877 326.00877 153489.69 153489.69 -101.42688 -102.77079 Loop time of 351.275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.576 hours/ns, 2.847 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.47 | 268.47 | 268.47 | 0.0 | 76.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069837 | 0.069837 | 0.069837 | 0.0 | 0.02 Output | 8.0701e-05 | 8.0701e-05 | 8.0701e-05 | 0.0 | 0.00 Modify | 82.698 | 82.698 | 82.698 | 0.0 | 23.54 Other | | 0.03433 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15830 ave 15830 max 15830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83397e+06 ave 1.83397e+06 max 1.83397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833968 Ave neighs/atom = 229.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016890895331, Press = -0.791439912375576 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -822812.21 -35680.514 -830585.4 -36017.592 326.00877 326.00877 153489.69 153489.69 -101.42688 -102.77079 25000 -822703.66 -35675.807 -830527.2 -36015.068 328.1204 328.1204 153591.71 153591.71 -721.77236 -731.33585 Loop time of 351.623 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.673 hours/ns, 2.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.72 | 268.72 | 268.72 | 0.0 | 76.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070074 | 0.070074 | 0.070074 | 0.0 | 0.02 Output | 7.8838e-05 | 7.8838e-05 | 7.8838e-05 | 0.0 | 0.00 Modify | 82.797 | 82.797 | 82.797 | 0.0 | 23.55 Other | | 0.03406 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15883 ave 15883 max 15883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83312e+06 ave 1.83312e+06 max 1.83312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833115 Ave neighs/atom = 229.13938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039968934608, Press = -1.19116264704857 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -822703.66 -35675.807 -830527.2 -36015.068 328.1204 328.1204 153591.71 153591.71 -721.77236 -731.33585 26000 -822419.69 -35663.493 -830478.27 -36012.946 337.97805 337.97805 153547.22 153547.22 -388.26203 -393.4065 Loop time of 351.249 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.569 hours/ns, 2.847 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.33 | 268.33 | 268.33 | 0.0 | 76.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070056 | 0.070056 | 0.070056 | 0.0 | 0.02 Output | 8.1272e-05 | 8.1272e-05 | 8.1272e-05 | 0.0 | 0.00 Modify | 82.812 | 82.812 | 82.812 | 0.0 | 23.58 Other | | 0.0342 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15785 ave 15785 max 15785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83179e+06 ave 1.83179e+06 max 1.83179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831788 Ave neighs/atom = 228.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084104198961, Press = -1.91390858573429 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -822419.69 -35663.493 -830478.27 -36012.946 337.97805 337.97805 153547.22 153547.22 -388.26203 -393.4065 27000 -822759.77 -35678.24 -830663.07 -36020.96 331.46563 331.46563 153319.94 153319.94 956.91377 969.59288 Loop time of 351.192 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.553 hours/ns, 2.847 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.43 | 268.43 | 268.43 | 0.0 | 76.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070019 | 0.070019 | 0.070019 | 0.0 | 0.02 Output | 8.1803e-05 | 8.1803e-05 | 8.1803e-05 | 0.0 | 0.00 Modify | 82.657 | 82.657 | 82.657 | 0.0 | 23.54 Other | | 0.03429 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15822 ave 15822 max 15822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8323e+06 ave 1.8323e+06 max 1.8323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832297 Ave neighs/atom = 229.03713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08685365306, Press = -1.23968949649658 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -822759.77 -35678.24 -830663.07 -36020.96 331.46563 331.46563 153319.94 153319.94 956.91378 969.59288 28000 -822663.44 -35674.063 -830559.35 -36016.462 331.15572 331.15572 153473.78 153473.78 -53.035232 -53.737949 Loop time of 351.312 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.587 hours/ns, 2.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.44 | 268.44 | 268.44 | 0.0 | 76.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070224 | 0.070224 | 0.070224 | 0.0 | 0.02 Output | 8.3306e-05 | 8.3306e-05 | 8.3306e-05 | 0.0 | 0.00 Modify | 82.767 | 82.767 | 82.767 | 0.0 | 23.56 Other | | 0.03415 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15828 ave 15828 max 15828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83576e+06 ave 1.83576e+06 max 1.83576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1835757 Ave neighs/atom = 229.46963 Neighbor list builds = 0 Dangerous builds = 0 153482.378113935 LAMMPS calculation completed