LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -39.0012 0) to (10.614 39.0012 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54886 4.33315 4.63233 Created 254 atoms create_atoms CPU = 0.000207186 secs 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54886 4.33315 4.63233 Created 254 atoms create_atoms CPU = 8.58307e-05 secs 254 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUnvWSL/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... 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 = 2 14 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 4 atoms, new total = 504 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 14 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 336.7 | 336.7 | 336.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -50875.474 0 -50875.474 3943.1573 38 0 -51522.966 0 -51522.966 685.52502 Loop time of 21.3904 on 1 procs for 38 steps with 504 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -50875.4735675 -51522.9643531 -51522.9659307 Force two-norm initial, final = 797.377 9.163 Force max component initial, final = 185.476 0.92723 Final line search alpha, max atom move = 1.20482e-10 1.11714e-10 Iterations, force evaluations = 38 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.304 | 19.304 | 19.304 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078666 | 0.0078666 | 0.0078666 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0766 | 2.0766 | 2.0766 | 0.0 | 9.71 Other | | 0.002082 | | | 0.01 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276630 ave 276630 max 276630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276630 Ave neighs/atom = 548.869 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : real Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 336.8 | 336.8 | 336.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -51522.968 0 -51522.968 685.5308 5752.7884 40 0 -51523.253 0 -51523.253 1604.9808 5749.5941 Loop time of 7.36341 on 1 procs for 2 steps with 504 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -51522.9677343 -51523.25353 -51523.2525367 Force two-norm initial, final = 198.33 55.5563 Force max component initial, final = 184.8 50.946 Final line search alpha, max atom move = 8.43324e-12 4.2964e-10 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7948 | 6.7948 | 6.7948 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.5596 | 0.5596 | 0.5596 | 0.0 | 7.60 Other | | 0.006499 | | | 0.09 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277442 ave 277442 max 277442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277442 Ave neighs/atom = 550.48 Neighbor list builds = 0 Dangerous builds = 0 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 = 2 14 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost 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) = 336.1 | 336.1 | 336.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -51523.254 0 -51523.254 1604.9972 Loop time of 1.19209e-06 on 1 procs for 0 steps with 504 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277543 ave 277543 max 277543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277543 Ave neighs/atom = 550.681 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 336.1 | 336.1 | 336.1 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2234.2597 -51523.253 10.617718 78.00239 6.9422152 1605.0027 1626.269 615.86422 4019.9146 243.02804 2.0594056 341.39601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 504 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277543 ave 277543 max 277543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309364 ave 309364 max 309364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309364 Ave neighs/atom = 613.817 Neighbor list builds = 0 Dangerous builds = 0 504 -2234.25970955165 eV 2.05940563164081 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:29