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 = 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 = 0.000154972 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 = 3.40939e-05 secs 66 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMmZbKE/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: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 = 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) = 278.1 | 278.1 | 278.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12120.429 0 -12120.429 -5999.8414 16 0 -12326.421 0 -12326.421 -30270.98 Loop time of 6.53413 on 1 procs for 16 steps with 124 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12120.4292609 -12326.4217917 -12326.421224 Force two-norm initial, final = 101.6 5.93722 Force max component initial, final = 36.1548 0.976956 Final line search alpha, max atom move = 7.02163e-09 6.85982e-09 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2053 | 6.2053 | 6.2053 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035238 | 0.0035238 | 0.0035238 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.32461 | 0.32461 | 0.32461 | 0.0 | 4.97 Other | | 0.0006635 | | | 0.01 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: 70534 ave 70534 max 70534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70534 Ave neighs/atom = 568.823 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 278.1 | 278.1 | 278.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -12326.422 0 -12326.422 -30271.001 1528.2208 228 0 -12661.485 0 -12661.485 51636.737 1372.2067 Loop time of 20.1869 on 1 procs for 212 steps with 124 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12326.4217525 -12661.4816717 -12661.4846616 Force two-norm initial, final = 766.147 68.1796 Force max component initial, final = 749.477 65.9808 Final line search alpha, max atom move = 2.1057e-06 0.000138936 Iterations, force evaluations = 212 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009495 | 0.009495 | 0.009495 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.65834 | 0.65834 | 0.65834 | 0.0 | 3.26 Other | | 0.02256 | | | 0.11 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) = 279.1 | 279.1 | 279.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12661.485 0 -12661.485 51636.739 Loop time of 1.90735e-06 on 1 procs for 0 steps with 124 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 | | 1.907e-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: 77482 ave 77482 max 77482 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 = 77482 Ave neighs/atom = 624.855 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) = 279.1 | 279.1 | 279.1 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 -549.05392 -12661.484 5.7591994 82.099266 2.9021385 51636.708 52320.894 3749.8636 153871.3 -658.47646 2.4159374 0.14535624 Loop time of 2.14577e-06 on 1 procs for 0 steps with 124 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 | | 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: 77482 ave 77482 max 77482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79384 ave 79384 max 79384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79384 Ave neighs/atom = 640.194 Neighbor list builds = 0 Dangerous builds = 0 124 -549.05391704978 eV 2.41593735582461 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:27