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 -51.8217 0) to (36.6409 51.8217 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74759 4.57218 5.13075 Created 823 atoms create_atoms CPU = 0.000331879 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74759 4.57218 5.13075 Created 823 atoms create_atoms CPU = 0.000219107 secs 823 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUgy49I/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 = 7 18 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 39 atoms, new total = 1607 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 = 7 18 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) = 764 | 764 | 764 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -158322.73 0 -158322.73 -1290.8451 626 0 -162631.9 0 -162631.9 -88155.116 Loop time of 426.373 on 1 procs for 626 steps with 1607 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 = -158322.725329 -162631.753645 -162631.895262 Force two-norm initial, final = 343.858 10.45 Force max component initial, final = 59.1979 1.19564 Final line search alpha, max atom move = 0.0156873 0.0187563 Iterations, force evaluations = 626 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.49 | 375.49 | 375.49 | 0.0 | 88.07 Neigh | 2.6653 | 2.6653 | 2.6653 | 0.0 | 0.63 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 48.039 | 48.039 | 48.039 | 0.0 | 11.27 Other | | 0.04747 | | | 0.01 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16994 ave 16994 max 16994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 826702 ave 826702 max 826702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826702 Ave neighs/atom = 514.438 Neighbor list builds = 25 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 : 626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 764.7 | 764.7 | 764.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 626 0 -162631.89 0 -162631.89 -88155.107 19484.457 671 0 -163718.18 0 -163718.18 -2121.3687 18372.482 Loop time of 35.6607 on 1 procs for 45 steps with 1607 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 = -162631.891105 -163718.181212 -163718.182981 Force two-norm initial, final = 44426.8 92.454 Force max component initial, final = 39784 29.05 Final line search alpha, max atom move = 4.60639e-11 1.33816e-09 Iterations, force evaluations = 45 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.538 | 32.538 | 32.538 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097008 | 0.0097008 | 0.0097008 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0871 | 3.0871 | 3.0871 | 0.0 | 8.66 Other | | 0.02592 | | | 0.07 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17015 ave 17015 max 17015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 826960 ave 826960 max 826960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826960 Ave neighs/atom = 514.599 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 = 7 18 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) = 767.2 | 767.2 | 767.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -163718.18 0 -163718.18 -2121.3635 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1607 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 | | 1.907e-06 | | |100.00 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17831 ave 17831 max 17831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 880900 ave 880900 max 880900 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 = 880900 Ave neighs/atom = 548.164 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) = 767.2 | 767.2 | 767.2 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 -7099.4922 -163718.18 36.122027 103.64334 4.9074325 -2121.3589 -2149.4669 38.589119 -6592.0762 105.0863 2.1123791 4661.6712 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1607 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: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17831 ave 17831 max 17831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 880900 ave 880900 max 880900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00087e+06 ave 1.00087e+06 max 1.00087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1000866 Ave neighs/atom = 622.816 Neighbor list builds = 0 Dangerous builds = 0 1607 -7099.49223549314 eV 2.11237913371517 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:07:44