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 -40.5658 0) to (8.11243 40.5658 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86746 4.86746 3.62799 Created 102 atoms create_atoms CPU = 0.000254869 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86746 4.86746 3.62799 Created 102 atoms create_atoms CPU = 0.000115871 secs 102 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXC0SkNF/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 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 = 200 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 = 2 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) = 329.9 | 329.9 | 329.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19554.652 0 -19554.652 10069.065 90 0 -19937.37 0 -19937.37 -20004.492 Loop time of 31.0503 on 1 procs for 90 steps with 200 atoms 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19554.651621 -19937.3510575 -19937.3703082 Force two-norm initial, final = 428.51 2.28053 Force max component initial, final = 119.262 0.348366 Final line search alpha, max atom move = 0.108103 0.0376595 Iterations, force evaluations = 90 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.082 | 29.082 | 29.082 | 0.0 | 93.66 Neigh | 0.050039 | 0.050039 | 0.050039 | 0.0 | 0.16 Comm | 0.039639 | 0.039639 | 0.039639 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8689 | 1.8689 | 1.8689 | 0.0 | 6.02 Other | | 0.009654 | | | 0.03 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7960 ave 7960 max 7960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116401 ave 116401 max 116401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116401 Ave neighs/atom = 582.005 Neighbor list builds = 1 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 330.6 | 330.6 | 330.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -19937.37 0 -19937.37 -20004.492 2387.8475 512 0 -20119.275 0 -20119.275 -33354.1 2347.7478 Loop time of 75.2048 on 1 procs for 422 steps with 200 atoms 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19937.3703082 -20119.2575393 -20119.2751435 Force two-norm initial, final = 1050.48 41.4333 Force max component initial, final = 1011.51 19.0276 Final line search alpha, max atom move = 2.8351e-05 0.000539453 Iterations, force evaluations = 422 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.524 | 71.524 | 71.524 | 0.0 | 95.11 Neigh | 0.073763 | 0.073763 | 0.073763 | 0.0 | 0.10 Comm | 0.027971 | 0.027971 | 0.027971 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4793 | 3.4793 | 3.4793 | 0.0 | 4.63 Other | | 0.09927 | | | 0.13 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117803 ave 117803 max 117803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117803 Ave neighs/atom = 589.015 Neighbor list builds = 1 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 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) = 329.3 | 329.3 | 329.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20119.275 0 -20119.275 -33354.1 Loop time of 9.53674e-07 on 1 procs for 0 steps with 200 atoms 314.6% 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: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7549 ave 7549 max 7549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116875 ave 116875 max 116875 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 = 116875 Ave neighs/atom = 584.375 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) = 329.3 | 329.3 | 329.3 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 -872.45434 -20119.275 7.3589654 81.131547 3.9322844 -33354.1 -33796.042 498.05834 -102496.5 610.31416 2.1910134 362.4123 Loop time of 2.14577e-06 on 1 procs for 0 steps with 200 atoms 139.8% 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: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7549 ave 7549 max 7549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116875 ave 116875 max 116875 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122018 ave 122018 max 122018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122018 Ave neighs/atom = 610.09 Neighbor list builds = 0 Dangerous builds = 0 200 -872.454337725955 eV 2.19101336537527 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:47