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_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -46.3261 0) to (16.3777 46.3261 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46666 4.91307 4.03192 Created 266 atoms create_atoms CPU = 0.000346899 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46666 4.91307 4.03192 Created 266 atoms create_atoms CPU = 0.000216007 secs 266 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 31 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 524 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: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 31 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2223.5164 0 -2223.5164 3863.1202 42 0 -2239.8201 0 -2239.8201 -6120.1726 Loop time of 0.464165 on 1 procs for 42 steps with 524 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.51642201 -2239.81882454 -2239.82012681 Force two-norm initial, final = 27.9722 0.103342 Force max component initial, final = 8.79473 0.0148705 Final line search alpha, max atom move = 1 0.0148705 Iterations, force evaluations = 42 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46137 | 0.46137 | 0.46137 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001238 | | | 0.27 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3067 ave 3067 max 3067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16818 ave 16818 max 16818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33636 ave 33636 max 33636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33636 Ave neighs/atom = 64.1908 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 : metal 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) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -2239.8201 0 -2239.8201 -6120.1726 6118.181 46 0 -2239.8807 0 -2239.8807 -2243.0981 6104.2418 Loop time of 0.0318789 on 1 procs for 4 steps with 524 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2239.82012681 -2239.87888342 -2239.88074186 Force two-norm initial, final = 35.5979 1.26817 Force max component initial, final = 35.5519 1.05149 Final line search alpha, max atom move = 0.000218956 0.00023023 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031435 | 0.031435 | 0.031435 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003397 | | | 1.07 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3033 ave 3033 max 3033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16826 ave 16826 max 16826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33652 ave 33652 max 33652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33652 Ave neighs/atom = 64.2214 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 31 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2239.8807 0 -2239.8807 -2243.0981 Loop time of 2.14577e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3041 ave 3041 max 3041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16828 ave 16828 max 16828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33656 ave 33656 max 33656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33656 Ave neighs/atom = 64.229 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 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 -2239.8807 -2239.8807 16.322488 92.652237 4.036356 -2243.0981 -2243.0981 -275.05317 -6270.6683 -183.57289 2.2619579 381.97421 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3041 ave 3041 max 3041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16828 ave 16828 max 16828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33656 ave 33656 max 33656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33656 Ave neighs/atom = 64.229 Neighbor list builds = 0 Dangerous builds = 0 524 -2239.88074186091 eV 2.2619578624213 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00