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 -66.9004 0) to (33.4484 66.9004 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11564 5.11564 3.62799 Created 682 atoms create_atoms CPU = 0.000275135 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11564 5.11564 3.62799 Created 682 atoms create_atoms CPU = 0.000141144 secs 682 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXudMpGw/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 23 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 16 atoms, new total = 1348 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 23 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) = 830.3 | 830.3 | 830.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -133109.92 0 -133109.92 -299.54272 104 0 -134688.59 0 -134688.59 -55951.438 Loop time of 74.7744 on 1 procs for 104 steps with 1348 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 = -133109.91725 -134688.520812 -134688.590233 Force two-norm initial, final = 359.696 5.25275 Force max component initial, final = 76.566 0.397904 Final line search alpha, max atom move = 0.113764 0.0452674 Iterations, force evaluations = 104 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.407 | 66.407 | 66.407 | 0.0 | 88.81 Neigh | 0.35365 | 0.35365 | 0.35365 | 0.0 | 0.47 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9837 | 7.9837 | 7.9837 | 0.0 | 10.68 Other | | 0.007097 | | | 0.01 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19154 ave 19154 max 19154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732956 ave 732956 max 732956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732956 Ave neighs/atom = 543.736 Neighbor list builds = 3 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 831 | 831 | 831 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -134688.59 0 -134688.59 -55951.446 16236.791 187 0 -135732.69 0 -135732.69 -41126.802 16042.468 Loop time of 34.7992 on 1 procs for 83 steps with 1348 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -134688.591985 -135732.581812 -135732.694153 Force two-norm initial, final = 23567.4 175.697 Force max component initial, final = 23518.5 45.3622 Final line search alpha, max atom move = 2.74645e-06 0.000124585 Iterations, force evaluations = 83 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.047 | 32.047 | 32.047 | 0.0 | 92.09 Neigh | 0.22967 | 0.22967 | 0.22967 | 0.0 | 0.66 Comm | 0.01034 | 0.01034 | 0.01034 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4851 | 2.4851 | 2.4851 | 0.0 | 7.14 Other | | 0.02739 | | | 0.08 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19659 ave 19659 max 19659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742316 ave 742316 max 742316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742316 Ave neighs/atom = 550.68 Neighbor list builds = 2 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 23 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) = 832.2 | 832.2 | 832.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -135732.69 0 -135732.69 -41126.786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1348 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: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740271 ave 740271 max 740271 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 = 740271 Ave neighs/atom = 549.162 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) = 832.2 | 832.2 | 832.2 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 -5885.9267 -135732.69 31.133805 133.80086 3.851058 -41126.799 -41671.729 -112.93025 -125110.79 208.53721 2.2501994 566.40882 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1348 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: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740271 ave 740271 max 740271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817732 ave 817732 max 817732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817732 Ave neighs/atom = 606.626 Neighbor list builds = 0 Dangerous builds = 0 1348 -5885.92666659962 eV 2.25019943202987 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:52