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 -33.2509 0) to (11.755 33.2509 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 0.000175953 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 6.50883e-05 secs 138 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 = 4 23 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 6 atoms, new total = 270 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 = 4 23 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) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1130.6752 0 -1130.6752 21027.947 41 0 -1151.9118 0 -1151.9118 -4214.2816 Loop time of 0.266795 on 1 procs for 41 steps with 270 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1130.6752357 -1151.91080521 -1151.91177017 Force two-norm initial, final = 47.3773 0.0949913 Force max component initial, final = 11.847 0.0221718 Final line search alpha, max atom move = 1 0.0221718 Iterations, force evaluations = 41 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26486 | 0.26486 | 0.26486 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007629 | | | 0.29 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2314 ave 2314 max 2314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8722 ave 8722 max 8722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17444 ave 17444 max 17444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17444 Ave neighs/atom = 64.6074 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1151.9118 0 -1151.9118 -4214.2816 3151.8669 44 0 -1151.9272 0 -1151.9272 -1905.4542 3147.4268 Loop time of 0.017503 on 1 procs for 3 steps with 270 atoms 114.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1151.91177017 -1151.92624819 -1151.92718951 Force two-norm initial, final = 12.2299 0.548364 Force max component initial, final = 12.2028 0.433875 Final line search alpha, max atom move = 0.000446996 0.00019394 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017195 | 0.017195 | 0.017195 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002372 | | | 1.36 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2302 ave 2302 max 2302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17424 ave 17424 max 17424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17424 Ave neighs/atom = 64.5333 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 = 4 23 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) = 9.36 | 9.36 | 9.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1151.9272 0 -1151.9272 -1905.4542 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2302 ave 2302 max 2302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17436 ave 17436 max 17436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17436 Ave neighs/atom = 64.5778 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) = 9.36 | 9.36 | 9.36 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 -1151.9272 -1151.9272 11.766632 66.501881 4.0222544 -1905.4542 -1905.4542 -162.31573 -5333.7152 -220.33157 2.2591132 184.52945 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2302 ave 2302 max 2302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17436 ave 17436 max 17436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17436 Ave neighs/atom = 64.5778 Neighbor list builds = 0 Dangerous builds = 0 270 -1151.92718950962 eV 2.25911319396606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00