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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -29.7545 0) to (36.4382 29.7545 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63759 4.32752 4.63233 Created 663 atoms create_atoms CPU = 0.000421047 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63759 4.32752 4.63233 Created 663 atoms create_atoms CPU = 0.000281811 secs 663 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeZRvZ9/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 10 2 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 = 1317 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 10 2 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) = 466.9 | 466.9 | 466.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -132256.84 0 -132256.84 3701.4423 42 0 -134230.7 0 -134230.7 -3635.4418 Loop time of 24.3778 on 1 procs for 42 steps with 1317 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132256.838606 -134230.616311 -134230.698879 Force two-norm initial, final = 1250.1 6.68069 Force max component initial, final = 137.002 0.921416 Final line search alpha, max atom move = 0.109156 0.100578 Iterations, force evaluations = 42 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.131 | 21.131 | 21.131 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059638 | 0.0059638 | 0.0059638 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2378 | 3.2378 | 3.2378 | 0.0 | 13.28 Other | | 0.002674 | | | 0.01 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12005 ave 12005 max 12005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674491 ave 674491 max 674491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674491 Ave neighs/atom = 512.142 Neighbor list builds = 0 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 468.4 | 468.4 | 468.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -134230.69 0 -134230.69 -3635.4268 15067.167 45 0 -134232.7 0 -134232.7 -1333.38 15045.99 Loop time of 14.0038 on 1 procs for 3 steps with 1317 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 = -134230.692748 -134232.698771 -134232.695807 Force two-norm initial, final = 959.384 42.4565 Force max component initial, final = 932.33 35.2372 Final line search alpha, max atom move = 4.89865e-11 1.72615e-09 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003355 | 0.003355 | 0.003355 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2592 | 1.2592 | 1.2592 | 0.0 | 8.99 Other | | 0.009142 | | | 0.07 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12479 ave 12479 max 12479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 678099 ave 678099 max 678099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678099 Ave neighs/atom = 514.882 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 10 2 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) = 468.6 | 468.6 | 468.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -134232.7 0 -134232.7 -1333.3631 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1317 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 | | 2.146e-06 | | |100.00 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12487 ave 12487 max 12487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 678799 ave 678799 max 678799 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 = 678799 Ave neighs/atom = 515.413 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) = 468.6 | 468.6 | 468.6 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 -5820.8806 -134232.7 36.439872 59.509071 6.9384229 -1333.3539 -1351.0209 162.73696 -4320.2824 104.48282 2.0563947 1196.639 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1317 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 | | 1.192e-06 | | |100.00 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12487 ave 12487 max 12487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 678799 ave 678799 max 678799 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 810646 ave 810646 max 810646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810646 Ave neighs/atom = 615.525 Neighbor list builds = 0 Dangerous builds = 0 1317 -5820.88061822197 eV 2.05639471448505 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:40