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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -30.2906 0) to (17.4867 30.2906 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60176 4.25092 4.91333 Created 230 atoms create_atoms CPU = 0.000442028 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60176 4.25092 4.91333 Created 230 atoms create_atoms CPU = 0.000268936 secs 230 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsk88JY/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 = 3 11 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 = 456 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 = 3 11 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) = 310.1 | 310.1 | 310.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46282.191 0 -46282.191 3774.876 36 0 -46804.989 0 -46804.989 -1857.3841 Loop time of 10.8444 on 1 procs for 36 steps with 456 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 = -46282.1910497 -46804.9453122 -46804.9894656 Force two-norm initial, final = 666.666 3.41146 Force max component initial, final = 167.591 0.363537 Final line search alpha, max atom move = 0.132571 0.0481945 Iterations, force evaluations = 36 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7459 | 9.7459 | 9.7459 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044942 | 0.0044942 | 0.0044942 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0927 | 1.0927 | 1.0927 | 0.0 | 10.08 Other | | 0.001399 | | | 0.01 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8351 ave 8351 max 8351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252732 ave 252732 max 252732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252732 Ave neighs/atom = 554.237 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 310.2 | 310.2 | 310.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -46804.989 0 -46804.989 -1857.3841 5205.0127 38 0 -46805.117 0 -46805.117 -3164.7879 5209.2134 Loop time of 0.754443 on 1 procs for 2 steps with 456 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 = -46804.9894656 -46805.106495 -46805.1173203 Force two-norm initial, final = 238.435 3.64531 Force max component initial, final = 238.122 0.40954 Final line search alpha, max atom move = 1.53139e-05 6.27167e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69856 | 0.69856 | 0.69856 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.054976 | 0.054976 | 0.054976 | 0.0 | 7.29 Other | | 0.0006042 | | | 0.08 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8423 ave 8423 max 8423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255121 ave 255121 max 255121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255121 Ave neighs/atom = 559.476 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 = 3 11 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) = 310.3 | 310.3 | 310.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46805.117 0 -46805.117 -3164.7879 Loop time of 1.19209e-06 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8423 ave 8423 max 8423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254894 ave 254894 max 254894 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 = 254894 Ave neighs/atom = 558.978 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) = 310.3 | 310.3 | 310.3 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 -2029.662 -46805.117 17.481909 60.58129 4.9186371 -3164.7879 -3206.7213 1.2623379 -9617.7941 -3.6322095 2.2034765 288.40394 Loop time of 2.14577e-06 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8423 ave 8423 max 8423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254894 ave 254894 max 254894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282024 ave 282024 max 282024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282024 Ave neighs/atom = 618.474 Neighbor list builds = 0 Dangerous builds = 0 456 -2029.6619705587 eV 2.20347648701804 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12