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 -56.8788 0) to (32.8373 56.8788 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41098 4.52744 4.91333 Created 806 atoms create_atoms CPU = 0.000460863 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41098 4.52744 4.91333 Created 806 atoms create_atoms CPU = 0.000314951 secs 806 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXF8cr4z/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 = 6 19 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 4 atoms, new total = 1608 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 = 6 19 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) = 685.1 | 685.1 | 685.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -163763.96 0 -163763.96 4145.1835 29 0 -164921.02 0 -164921.02 385.62681 Loop time of 42.6906 on 1 procs for 29 steps with 1608 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -163763.96338 -164921.027945 -164921.024291 Force two-norm initial, final = 923.683 9.43762 Force max component initial, final = 199.058 0.851103 Final line search alpha, max atom move = 1.41238e-10 1.20208e-10 Iterations, force evaluations = 29 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.756 | 37.756 | 37.756 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9172 | 4.9172 | 4.9172 | 0.0 | 11.52 Other | | 0.004097 | | | 0.01 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 864922 ave 864922 max 864922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864922 Ave neighs/atom = 537.887 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 686 | 686 | 686 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -164921.03 0 -164921.03 385.61399 18353.715 30 0 -164921.03 0 -164921.03 381.68384 18353.758 Loop time of 4.37073 on 1 procs for 1 steps with 1608 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -164921.02849 -164921.02849 -164921.026624 Force two-norm initial, final = 1140.58 1138.67 Force max component initial, final = 1117.82 1116.04 Final line search alpha, max atom move = 1.74726e-09 1.95002e-06 Iterations, force evaluations = 1 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9993 | 3.9993 | 3.9993 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.36701 | 0.36701 | 0.36701 | 0.0 | 8.40 Other | | 0.003082 | | | 0.07 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18127 ave 18127 max 18127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 869353 ave 869353 max 869353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869353 Ave neighs/atom = 540.642 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 = 6 19 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) = 685.5 | 685.5 | 685.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -164921.02 0 -164921.02 381.6844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18127 ave 18127 max 18127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 869353 ave 869353 max 869353 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 = 869353 Ave neighs/atom = 540.642 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) = 685.5 | 685.5 | 685.5 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 -7151.6525 -164921.03 32.837342 113.75752 4.9133409 381.67491 386.7321 854.27457 -3918.7891 4224.7109 2.1360966 519.18965 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18127 ave 18127 max 18127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 869353 ave 869353 max 869353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 986608 ave 986608 max 986608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986608 Ave neighs/atom = 613.562 Neighbor list builds = 0 Dangerous builds = 0 1608 -7151.65254615691 eV 2.13609663064765 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:49