LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -41.0496 0) to (5.13075 41.0496 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13075 5.13075 3.62799 Created 66 atoms create_atoms CPU = 0.000340223 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13075 5.13075 3.62799 Created 66 atoms create_atoms CPU = 0.000212908 secs 66 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXatJnUK/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 = 1 14 1 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 8 atoms, new total = 124 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 = 1 14 1 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) = 258.3 | 258.3 | 258.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12195.993 0 -12195.993 -4723.8455 37 0 -12387.589 0 -12387.589 -31630.457 Loop time of 8.07654 on 1 procs for 37 steps with 124 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12195.9933194 -12387.5798772 -12387.5888312 Force two-norm initial, final = 87.6396 1.4504 Force max component initial, final = 29.5778 0.290871 Final line search alpha, max atom move = 0.183405 0.0533473 Iterations, force evaluations = 37 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6923 | 7.6923 | 7.6923 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042946 | 0.0042946 | 0.0042946 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.36076 | 0.36076 | 0.36076 | 0.0 | 4.47 Other | | 0.01917 | | | 0.24 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6487 ave 6487 max 6487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70422 ave 70422 max 70422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70422 Ave neighs/atom = 567.919 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 259.1 | 259.1 | 259.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -12387.589 0 -12387.589 -31630.457 1528.2208 249 0 -12719.266 0 -12719.266 50219.395 1371.1358 Loop time of 28.4185 on 1 procs for 212 steps with 124 atoms 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12387.5888312 -12719.2575636 -12719.2655139 Force two-norm initial, final = 795.157 1.05897 Force max component initial, final = 787.159 0.168145 Final line search alpha, max atom move = 5.62266e-05 9.45422e-06 Iterations, force evaluations = 212 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.465 | 27.465 | 27.465 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.90905 | 0.90905 | 0.90905 | 0.0 | 3.20 Other | | 0.03413 | | | 0.12 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6916 ave 6916 max 6916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71754 ave 71754 max 71754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71754 Ave neighs/atom = 578.661 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 = 1 14 1 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) = 260.1 | 260.1 | 260.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12719.266 0 -12719.266 50219.395 Loop time of 2.14577e-06 on 1 procs for 0 steps with 124 atoms 186.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.146e-06 | | |100.00 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77458 ave 77458 max 77458 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 = 77458 Ave neighs/atom = 624.661 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) = 260.1 | 260.1 | 260.1 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 -551.55955 -12719.266 5.7568421 82.099266 2.901061 50219.395 50884.802 -4.5274764 152659.55 -0.61845727 2.4327749 0.00080943098 Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms 251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77458 ave 77458 max 77458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79360 ave 79360 max 79360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79360 Ave neighs/atom = 640 Neighbor list builds = 0 Dangerous builds = 0 124 -551.559551284542 eV 2.43277494025528 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:37