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 = 2.851 2.851 2.851 Created orthogonal box = (0 -40.3221 0) to (20.1596 40.3221 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.22554 3.22554 2.851 Created 202 atoms create_atoms CPU = 0.00020504 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.22554 3.22554 2.851 Created 202 atoms create_atoms CPU = 5.81741e-05 secs 202 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 = 7 27 1 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 = 396 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 = 7 27 1 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) = 10.66 | 10.66 | 10.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1677.5616 0 -1677.5616 1417.1755 66 0 -1692.4181 0 -1692.4181 -11178.689 Loop time of 0.598086 on 1 procs for 66 steps with 396 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1677.56157904 -1692.41717947 -1692.41812232 Force two-norm initial, final = 23.333 0.0797684 Force max component initial, final = 5.62948 0.0122818 Final line search alpha, max atom move = 1 0.0122818 Iterations, force evaluations = 66 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59122 | 0.59122 | 0.59122 | 0.0 | 98.85 Neigh | 0.0021832 | 0.0021832 | 0.0021832 | 0.0 | 0.37 Comm | 0.0029037 | 0.0029037 | 0.0029037 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001783 | | | 0.30 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3199 ave 3199 max 3199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12716 ave 12716 max 12716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25432 ave 25432 max 25432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25432 Ave neighs/atom = 64.2222 Neighbor list builds = 2 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.66 | 10.66 | 10.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1692.4181 0 -1692.4181 -11178.689 4635.0287 73 0 -1692.5593 0 -1692.5593 -35.307168 4603.4345 Loop time of 0.045851 on 1 procs for 7 steps with 396 atoms 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1692.41812232 -1692.55880452 -1692.55933944 Force two-norm initial, final = 50.2117 1.22095 Force max component initial, final = 42.8382 1.06692 Final line search alpha, max atom move = 0.000588373 0.000627745 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045108 | 0.045108 | 0.045108 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005763 | | | 1.26 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12708 ave 12708 max 12708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25416 ave 25416 max 25416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25416 Ave neighs/atom = 64.1818 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 = 7 27 1 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) = 9.537 | 9.537 | 9.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1692.5593 0 -1692.5593 -35.307168 Loop time of 2.14577e-06 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12712 ave 12712 max 12712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25424 ave 25424 max 25424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25424 Ave neighs/atom = 64.202 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) = 9.537 | 9.537 | 9.537 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 -1692.5593 -1692.5593 20.15026 80.644164 2.8328813 -35.307168 -35.307168 371.15657 -675.50088 198.4228 2.3333047 146.41966 Loop time of 2.14577e-06 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12712 ave 12712 max 12712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25424 ave 25424 max 25424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25424 Ave neighs/atom = 64.202 Neighbor list builds = 0 Dangerous builds = 0 396 -1692.55933943898 eV 2.33330473425954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00