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 -28.9317 0) to (25.0532 28.9317 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.49672 4.4506 4.91333 Created 315 atoms create_atoms CPU = 0.000435829 secs 315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.49672 4.4506 4.91333 Created 316 atoms create_atoms CPU = 0.000243902 secs 316 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcNZOwa/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 = 5 10 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 9 atoms, new total = 622 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 = 5 10 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) = 352.6 | 352.6 | 352.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -62818.365 0 -62818.365 4198.7166 45 0 -63737.914 0 -63737.914 -6781.0477 Loop time of 16.2693 on 1 procs for 45 steps with 622 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -62818.3648861 -63737.8615569 -63737.9142268 Force two-norm initial, final = 802.248 3.62153 Force max component initial, final = 200.205 0.444774 Final line search alpha, max atom move = 0.129989 0.0578159 Iterations, force evaluations = 45 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 89.23 Neigh | 0.053947 | 0.053947 | 0.053947 | 0.0 | 0.33 Comm | 0.0063226 | 0.0063226 | 0.0063226 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.69 | 1.69 | 1.69 | 0.0 | 10.39 Other | | 0.002034 | | | 0.01 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342135 ave 342135 max 342135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342135 Ave neighs/atom = 550.056 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 352.7 | 352.7 | 352.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -63737.914 0 -63737.914 -6781.0477 7122.6803 48 0 -63738.447 0 -63738.447 -5285.2285 7116.0411 Loop time of 1.13483 on 1 procs for 3 steps with 622 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -63737.9142268 -63738.4450893 -63738.4468793 Force two-norm initial, final = 518.158 4.13355 Force max component initial, final = 500.761 0.473645 Final line search alpha, max atom move = 2.88689e-05 1.36736e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.087425 | 0.087425 | 0.087425 | 0.0 | 7.70 Other | | 0.0008569 | | | 0.08 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9439 ave 9439 max 9439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342504 ave 342504 max 342504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342504 Ave neighs/atom = 550.65 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 = 5 10 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) = 352.8 | 352.8 | 352.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -63738.447 0 -63738.447 -5285.2285 Loop time of 1.90735e-06 on 1 procs for 0 steps with 622 atoms 104.9% 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: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342837 ave 342837 max 342837 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 = 342837 Ave neighs/atom = 551.185 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) = 352.8 | 352.8 | 352.8 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 -2763.9606 -63738.447 25.006483 57.863497 4.9179165 -5285.2285 -5355.2578 -1.6885091 -16059.456 -4.6287131 2.1596971 484.45402 Loop time of 1.90735e-06 on 1 procs for 0 steps with 622 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342837 ave 342837 max 342837 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384002 ave 384002 max 384002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384002 Ave neighs/atom = 617.367 Neighbor list builds = 0 Dangerous builds = 0 622 -2763.96063293611 eV 2.15969714686722 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:18