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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -43.8523 0) to (21.9244 43.8523 3.60434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.14785 4.14785 3.60434 Created 298 atoms create_atoms CPU = 0.000226974 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.14785 4.14785 3.60434 Created 298 atoms create_atoms CPU = 7.60555e-05 secs 298 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 = 8 30 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 = 588 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 = 8 30 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) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2470.7356 0 -2470.7356 6790.1375 37 0 -2488.0517 0 -2488.0517 -6106.9172 Loop time of 0.422925 on 1 procs for 37 steps with 588 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 = -2470.73558757 -2488.04954454 -2488.0516957 Force two-norm initial, final = 22.8507 0.132941 Force max component initial, final = 5.93951 0.0215284 Final line search alpha, max atom move = 1 0.0215284 Iterations, force evaluations = 37 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42026 | 0.42026 | 0.42026 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00106 | | | 0.25 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4089 ave 4089 max 4089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22786 ave 22786 max 22786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45572 ave 45572 max 45572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45572 Ave neighs/atom = 77.5034 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -2488.0517 0 -2488.0517 -6106.9172 6930.6814 50 0 -2488.2432 0 -2488.2432 -2871.1125 6916.1523 Loop time of 0.123561 on 1 procs for 13 steps with 588 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2488.0516957 -2488.24168005 -2488.24316927 Force two-norm initial, final = 30.772 2.03289 Force max component initial, final = 30.7202 1.61224 Final line search alpha, max atom move = 0.000660503 0.00106489 Iterations, force evaluations = 13 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12204 | 0.12204 | 0.12204 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001186 | | | 0.96 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45512 ave 45512 max 45512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45512 Ave neighs/atom = 77.4014 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 = 8 30 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2488.2432 0 -2488.2432 -2871.1125 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45608 ave 45608 max 45608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45608 Ave neighs/atom = 77.5646 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) = 10.05 | 10.05 | 10.05 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 -2488.2432 -2488.2432 21.645743 87.704671 3.6430852 -2871.1125 -2871.1125 -368.74078 -7984.5469 -260.04984 2.2896126 202.89362 Loop time of 1.90735e-06 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45608 ave 45608 max 45608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45608 Ave neighs/atom = 77.5646 Neighbor list builds = 0 Dangerous builds = 0 588 -2488.24316926866 eV 2.28961264054266 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00