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 = 5.1529356 5.1529356 5.1529356 Created orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356) 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: 136824.58903756 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) = 302 | 302 | 302 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -365743.67 -15860.146 -369238.09 -16011.679 293.15 293.15 136824.59 136824.59 1167.4846 1182.9538 1000 -361730.22 -15686.107 -365253.48 -15838.89 295.56895 295.56895 157051.04 157051.04 -927.88961 -940.18415 Loop time of 167.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.643 hours/ns, 5.955 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.13 | 150.13 | 150.13 | 0.0 | 89.41 Neigh | 0.31755 | 0.31755 | 0.31755 | 0.0 | 0.19 Comm | 0.040613 | 0.040613 | 0.040613 | 0.0 | 0.02 Output | 0.00021562 | 0.00021562 | 0.00021562 | 0.0 | 0.00 Modify | 17.408 | 17.408 | 17.408 | 0.0 | 10.37 Other | | 0.02068 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460632 ave 460632 max 460632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460632 Ave neighs/atom = 115.158 Neighbor list builds = 7 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) = 301.2 | 301.2 | 301.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -361730.22 -15686.107 -365253.48 -15838.89 295.56895 295.56895 157051.04 157051.04 -927.88961 -940.18415 2000 -361907.53 -15693.796 -365535.71 -15851.128 304.37061 304.37061 159680.96 159680.96 -202.56006 -205.24398 Loop time of 150.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.752 hours/ns, 6.653 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 | 136.08 | 136.08 | 136.08 | 0.0 | 90.54 Neigh | 0.19722 | 0.19722 | 0.19722 | 0.0 | 0.13 Comm | 0.037466 | 0.037466 | 0.037466 | 0.0 | 0.02 Output | 0.00013457 | 0.00013457 | 0.00013457 | 0.0 | 0.00 Modify | 13.966 | 13.966 | 13.966 | 0.0 | 9.29 Other | | 0.02193 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449360 ave 449360 max 449360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449360 Ave neighs/atom = 112.34 Neighbor list builds = 5 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) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -361907.53 -15693.796 -365535.71 -15851.128 304.37061 304.37061 159680.96 159680.96 -202.56006 -205.24398 3000 -362513.06 -15720.054 -365873.02 -15865.756 281.86967 281.86967 160183.58 160183.58 312.94706 317.09361 Loop time of 148.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.583 ns/day, 41.201 hours/ns, 6.742 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 | 134.25 | 134.25 | 134.25 | 0.0 | 90.51 Neigh | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.10 Comm | 0.038591 | 0.038591 | 0.038591 | 0.0 | 0.03 Output | 0.00014545 | 0.00014545 | 0.00014545 | 0.0 | 0.00 Modify | 13.858 | 13.858 | 13.858 | 0.0 | 9.34 Other | | 0.02359 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449279 ave 449279 max 449279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449279 Ave neighs/atom = 112.31975 Neighbor list builds = 4 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) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -362513.06 -15720.054 -365873.02 -15865.756 281.86967 281.86967 160183.58 160183.58 312.94706 317.09361 4000 -362377.28 -15714.166 -365873.17 -15865.762 293.27259 293.27259 160496.87 160496.87 -429.34552 -435.03435 Loop time of 149.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.493 hours/ns, 6.695 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 | 135.36 | 135.36 | 135.36 | 0.0 | 90.62 Neigh | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.10 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 0.03 Output | 0.00014317 | 0.00014317 | 0.00014317 | 0.0 | 0.00 Modify | 13.803 | 13.803 | 13.803 | 0.0 | 9.24 Other | | 0.02359 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447925 ave 447925 max 447925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447925 Ave neighs/atom = 111.98125 Neighbor list builds = 4 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) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -362377.28 -15714.166 -365873.17 -15865.762 293.27259 293.27259 160496.87 160496.87 -429.34552 -435.03435 5000 -362243.26 -15708.355 -365719.19 -15859.085 291.59834 291.59834 160409.07 160409.07 306.41831 310.47835 Loop time of 147.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.987 hours/ns, 6.777 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 | 133.59 | 133.59 | 133.59 | 0.0 | 90.54 Neigh | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.10 Comm | 0.037965 | 0.037965 | 0.037965 | 0.0 | 0.03 Output | 9.3345e-05 | 9.3345e-05 | 9.3345e-05 | 0.0 | 0.00 Modify | 13.749 | 13.749 | 13.749 | 0.0 | 9.32 Other | | 0.02227 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447646 ave 447646 max 447646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447646 Ave neighs/atom = 111.9115 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 296.649885488351, Press = -1.35526431709876 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -362243.26 -15708.355 -365719.19 -15859.085 291.59834 291.59834 160409.07 160409.07 306.41831 310.47835 6000 -362316.45 -15711.528 -365740.09 -15859.991 287.21225 287.21225 160497.31 160497.31 -476.83419 -483.15225 Loop time of 147.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.587 ns/day, 40.905 hours/ns, 6.791 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 | 133.28 | 133.28 | 133.28 | 0.0 | 90.51 Neigh | 0.18991 | 0.18991 | 0.18991 | 0.0 | 0.13 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 0.03 Output | 8.1684e-05 | 8.1684e-05 | 8.1684e-05 | 0.0 | 0.00 Modify | 13.725 | 13.725 | 13.725 | 0.0 | 9.32 Other | | 0.02192 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447658 ave 447658 max 447658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447658 Ave neighs/atom = 111.9145 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.44943917315, Press = 4.19969859988545 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -362316.45 -15711.528 -365740.09 -15859.991 287.21225 287.21225 160497.31 160497.31 -476.83419 -483.15225 7000 -362218.93 -15707.299 -365800.53 -15862.612 300.46346 300.46346 160716.91 160716.91 -687.96538 -697.08092 Loop time of 148.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.583 ns/day, 41.196 hours/ns, 6.743 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 | 134.39 | 134.39 | 134.39 | 0.0 | 90.62 Neigh | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.10 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 0.03 Output | 7.96e-05 | 7.96e-05 | 7.96e-05 | 0.0 | 0.00 Modify | 13.703 | 13.703 | 13.703 | 0.0 | 9.24 Other | | 0.02206 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447553 ave 447553 max 447553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447553 Ave neighs/atom = 111.88825 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.464722739538, Press = -6.66945373390517 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -362218.93 -15707.299 -365800.53 -15862.612 300.46346 300.46346 160716.91 160716.91 -687.96538 -697.08092 8000 -362280 -15709.948 -365724.27 -15859.305 288.94221 288.94221 160499.95 160499.95 154.55871 156.60661 Loop time of 147.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.092 hours/ns, 6.760 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 | 134.04 | 134.04 | 134.04 | 0.0 | 90.61 Neigh | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.10 Comm | 0.038182 | 0.038182 | 0.038182 | 0.0 | 0.03 Output | 8.7224e-05 | 8.7224e-05 | 8.7224e-05 | 0.0 | 0.00 Modify | 13.677 | 13.677 | 13.677 | 0.0 | 9.25 Other | | 0.02188 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447023 ave 447023 max 447023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447023 Ave neighs/atom = 111.75575 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.238536187791, Press = -3.30195720966611 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -362280 -15709.948 -365724.27 -15859.305 288.94221 288.94221 160499.95 160499.95 154.55871 156.60661 9000 -362222.64 -15707.46 -365689.08 -15857.779 290.80232 290.80232 160586.99 160586.99 -43.431019 -44.00648 Loop time of 147.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.986 hours/ns, 6.777 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 | 133.71 | 133.71 | 133.71 | 0.0 | 90.62 Neigh | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.10 Comm | 0.03674 | 0.03674 | 0.03674 | 0.0 | 0.02 Output | 7.5312e-05 | 7.5312e-05 | 7.5312e-05 | 0.0 | 0.00 Modify | 13.626 | 13.626 | 13.626 | 0.0 | 9.23 Other | | 0.02107 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447051 ave 447051 max 447051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447051 Ave neighs/atom = 111.76275 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.308367653431, Press = -4.64804845345524 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -362222.64 -15707.46 -365689.08 -15857.779 290.80232 290.80232 160586.99 160586.99 -43.431019 -44.00648 10000 -362381.67 -15714.357 -365783.36 -15861.868 285.37038 285.37038 160565.93 160565.93 422.40329 428.00013 Loop time of 142.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.635 hours/ns, 7.008 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 | 128.88 | 128.88 | 128.88 | 0.0 | 90.33 Neigh | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.11 Comm | 0.035683 | 0.035683 | 0.035683 | 0.0 | 0.03 Output | 7.422e-05 | 7.422e-05 | 7.422e-05 | 0.0 | 0.00 Modify | 13.597 | 13.597 | 13.597 | 0.0 | 9.53 Other | | 0.02087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447380 ave 447380 max 447380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447380 Ave neighs/atom = 111.845 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.29091723718, Press = -0.653238095647225 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -362381.67 -15714.357 -365783.36 -15861.868 285.37038 285.37038 160565.93 160565.93 422.40329 428.00013 11000 -362277.52 -15709.84 -365836.5 -15864.172 298.56529 298.56529 160636.79 160636.79 -3.3308599 -3.3749938 Loop time of 140.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.947 hours/ns, 7.132 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 | 126.48 | 126.48 | 126.48 | 0.0 | 90.21 Neigh | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.11 Comm | 0.034845 | 0.034845 | 0.034845 | 0.0 | 0.02 Output | 6.9901e-05 | 6.9901e-05 | 6.9901e-05 | 0.0 | 0.00 Modify | 13.528 | 13.528 | 13.528 | 0.0 | 9.65 Other | | 0.0194 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447599 ave 447599 max 447599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447599 Ave neighs/atom = 111.89975 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.276392237916, Press = -1.67525942926587 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -362277.52 -15709.84 -365836.5 -15864.172 298.56529 298.56529 160636.79 160636.79 -3.3308599 -3.3749938 12000 -362202.26 -15706.577 -365749.94 -15860.418 297.6175 297.6175 160354.81 160354.81 990.32184 1003.4436 Loop time of 140.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.976 hours/ns, 7.127 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 | 126.55 | 126.55 | 126.55 | 0.0 | 90.19 Neigh | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.11 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 0.02 Output | 6.0083e-05 | 6.0083e-05 | 6.0083e-05 | 0.0 | 0.00 Modify | 13.56 | 13.56 | 13.56 | 0.0 | 9.66 Other | | 0.01947 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447661 ave 447661 max 447661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447661 Ave neighs/atom = 111.91525 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.36222741093, Press = -2.13555066159492 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -362202.26 -15706.577 -365749.94 -15860.418 297.6175 297.6175 160354.81 160354.81 990.32184 1003.4436 13000 -362411.46 -15715.648 -365849.14 -15864.72 288.38924 288.38924 160572.69 160572.69 598.39731 606.32607 Loop time of 140.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.015 hours/ns, 7.120 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 | 126.66 | 126.66 | 126.66 | 0.0 | 90.17 Neigh | 0.18839 | 0.18839 | 0.18839 | 0.0 | 0.13 Comm | 0.034793 | 0.034793 | 0.034793 | 0.0 | 0.02 Output | 7.7937e-05 | 7.7937e-05 | 7.7937e-05 | 0.0 | 0.00 Modify | 13.558 | 13.558 | 13.558 | 0.0 | 9.65 Other | | 0.01915 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447842 ave 447842 max 447842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447842 Ave neighs/atom = 111.9605 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.180813995588, Press = 1.87710592484282 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -362411.46 -15715.648 -365849.14 -15864.72 288.38924 288.38924 160572.69 160572.69 598.39731 606.32607 14000 -362326.78 -15711.976 -365765.47 -15861.092 288.47452 288.47452 160558.83 160558.83 -62.44999 -63.277453 Loop time of 140.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.979 hours/ns, 7.126 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 | 126.57 | 126.57 | 126.57 | 0.0 | 90.20 Neigh | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.11 Comm | 0.034452 | 0.034452 | 0.034452 | 0.0 | 0.02 Output | 7.8457e-05 | 7.8457e-05 | 7.8457e-05 | 0.0 | 0.00 Modify | 13.548 | 13.548 | 13.548 | 0.0 | 9.65 Other | | 0.01922 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447522 ave 447522 max 447522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447522 Ave neighs/atom = 111.8805 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.077324090549, Press = 1.12255364500402 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -362326.78 -15711.976 -365765.47 -15861.092 288.47452 288.47452 160558.83 160558.83 -62.44999 -63.277453 15000 -362185.08 -15705.831 -365746.04 -15860.249 298.73182 298.73182 160657.57 160657.57 -276.20551 -279.86523 Loop time of 140.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.951 hours/ns, 7.132 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 | 126.47 | 126.47 | 126.47 | 0.0 | 90.19 Neigh | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.11 Comm | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.02 Output | 7.5512e-05 | 7.5512e-05 | 7.5512e-05 | 0.0 | 0.00 Modify | 13.546 | 13.546 | 13.546 | 0.0 | 9.66 Other | | 0.01913 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447142 ave 447142 max 447142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447142 Ave neighs/atom = 111.7855 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.187675273597, Press = 0.689982169149399 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -362185.08 -15705.831 -365746.04 -15860.249 298.73182 298.73182 160657.57 160657.57 -276.20551 -279.86523 16000 -362226.13 -15707.612 -365734.7 -15859.758 294.33683 294.33683 160709.7 160709.7 -742.77408 -752.61584 Loop time of 140.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.960 hours/ns, 7.130 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 | 126.5 | 126.5 | 126.5 | 0.0 | 90.19 Neigh | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.11 Comm | 0.034481 | 0.034481 | 0.034481 | 0.0 | 0.02 Output | 7.431e-05 | 7.431e-05 | 7.431e-05 | 0.0 | 0.00 Modify | 13.554 | 13.554 | 13.554 | 0.0 | 9.66 Other | | 0.01917 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447591 ave 447591 max 447591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447591 Ave neighs/atom = 111.89775 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.123567379165, Press = 0.309590091841824 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -362226.13 -15707.612 -365734.7 -15859.758 294.33683 294.33683 160709.7 160709.7 -742.77408 -752.61584 17000 -362305.49 -15711.053 -365737.94 -15859.898 287.95057 287.95057 160751.23 160751.23 -888.97024 -900.74909 Loop time of 140.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.014 hours/ns, 7.120 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 | 126.68 | 126.68 | 126.68 | 0.0 | 90.20 Neigh | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.11 Comm | 0.034597 | 0.034597 | 0.034597 | 0.0 | 0.02 Output | 8.1173e-05 | 8.1173e-05 | 8.1173e-05 | 0.0 | 0.00 Modify | 13.561 | 13.561 | 13.561 | 0.0 | 9.66 Other | | 0.01929 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447454 ave 447454 max 447454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447454 Ave neighs/atom = 111.8635 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.095297855845, Press = -1.78126942788956 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -361391.71 -15671.428 -365330.8 -15842.243 330.45321 330.45321 160577.57 160577.57 -616.71787 -624.88938 18000 -361266.92 -15666.016 -365308.71 -15841.285 339.06885 339.06885 160428.05 160428.05 452.77483 458.7741 Loop time of 140.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.096 hours/ns, 7.105 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 | 126.86 | 126.86 | 126.86 | 0.0 | 90.14 Neigh | 0.18842 | 0.18842 | 0.18842 | 0.0 | 0.13 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 0.02 Output | 6.2468e-05 | 6.2468e-05 | 6.2468e-05 | 0.0 | 0.00 Modify | 13.642 | 13.642 | 13.642 | 0.0 | 9.69 Other | | 0.01658 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447765 ave 447765 max 447765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447765 Ave neighs/atom = 111.94125 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.279204934369, Press = 1.11867177039092 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -361266.92 -15666.016 -365308.71 -15841.285 339.06885 339.06885 160428.05 160428.05 452.77483 458.7741 19000 -361333.12 -15668.887 -365270.26 -15839.617 330.29001 330.29001 160545.98 160545.98 -872.2155 -883.77236 Loop time of 140.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.102 hours/ns, 7.104 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 | 126.9 | 126.9 | 126.9 | 0.0 | 90.15 Neigh | 0.18883 | 0.18883 | 0.18883 | 0.0 | 0.13 Comm | 0.033704 | 0.033704 | 0.033704 | 0.0 | 0.02 Output | 5.7799e-05 | 5.7799e-05 | 5.7799e-05 | 0.0 | 0.00 Modify | 13.634 | 13.634 | 13.634 | 0.0 | 9.69 Other | | 0.01653 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447706 ave 447706 max 447706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447706 Ave neighs/atom = 111.9265 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.272744853545, Press = -0.99281668020345 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -361333.12 -15668.887 -365270.26 -15839.617 330.29001 330.29001 160545.98 160545.98 -872.2155 -883.77236 20000 -361387.14 -15671.229 -365286.92 -15840.34 327.15591 327.15591 160283.19 160283.19 850.59827 861.86869 Loop time of 140.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.086 hours/ns, 7.107 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 | 126.83 | 126.83 | 126.83 | 0.0 | 90.14 Neigh | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.13 Comm | 0.033687 | 0.033687 | 0.033687 | 0.0 | 0.02 Output | 5.4042e-05 | 5.4042e-05 | 5.4042e-05 | 0.0 | 0.00 Modify | 13.634 | 13.634 | 13.634 | 0.0 | 9.69 Other | | 0.01661 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447274 ave 447274 max 447274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447274 Ave neighs/atom = 111.8185 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.244549357826, Press = 1.30002703112577 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -361387.14 -15671.229 -365286.92 -15840.34 327.15591 327.15591 160283.19 160283.19 850.59827 861.86869 21000 -361417.03 -15672.526 -365364.66 -15843.711 331.17008 331.17008 160507.87 160507.87 -323.11006 -327.39127 Loop time of 140.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.036 hours/ns, 7.116 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 | 126.65 | 126.65 | 126.65 | 0.0 | 90.13 Neigh | 0.18852 | 0.18852 | 0.18852 | 0.0 | 0.13 Comm | 0.033847 | 0.033847 | 0.033847 | 0.0 | 0.02 Output | 5.5104e-05 | 5.5104e-05 | 5.5104e-05 | 0.0 | 0.00 Modify | 13.636 | 13.636 | 13.636 | 0.0 | 9.70 Other | | 0.01654 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447972 ave 447972 max 447972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447972 Ave neighs/atom = 111.993 Neighbor list builds = 5 Dangerous builds = 0 160451.776465137 LAMMPS calculation completed