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 -44.9004 0) to (27.494 44.9004 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43452 4.34493 4.65566 Created 749 atoms create_atoms CPU = 0.0004282 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43452 4.34493 4.65566 Created 749 atoms create_atoms CPU = 0.000274181 secs 749 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 = 10 30 3 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 23 atoms, new total = 1475 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 = 10 30 3 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) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6254.3623 0 -6254.3623 3487.7222 102 0 -6302.475 0 -6302.475 -9254.8922 Loop time of 3.21003 on 1 procs for 102 steps with 1475 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6254.36228513 -6302.46939561 -6302.47496223 Force two-norm initial, final = 47.0564 0.212749 Force max component initial, final = 7.90821 0.0456158 Final line search alpha, max atom move = 1 0.0456158 Iterations, force evaluations = 102 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1935 | 3.1935 | 3.1935 | 0.0 | 99.48 Neigh | 0.0041461 | 0.0041461 | 0.0041461 | 0.0 | 0.13 Comm | 0.0060813 | 0.0060813 | 0.0060813 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006328 | | | 0.20 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4889 ave 4889 max 4889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47479 ave 47479 max 47479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94958 ave 94958 max 94958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94958 Ave neighs/atom = 64.3783 Neighbor list builds = 1 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -6302.475 0 -6302.475 -9254.8922 17242.182 106 0 -6302.7636 0 -6302.7636 -643.5089 17151.383 Loop time of 0.112401 on 1 procs for 4 steps with 1475 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6302.47496223 -6302.76064145 -6302.76363933 Force two-norm initial, final = 151.057 4.52584 Force max component initial, final = 123.45 4.50596 Final line search alpha, max atom move = 7.57889e-05 0.000341502 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11147 | 0.11147 | 0.11147 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007489 | | | 0.67 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4901 ave 4901 max 4901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47466 ave 47466 max 47466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94932 ave 94932 max 94932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94932 Ave neighs/atom = 64.3607 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 = 10 30 3 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) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6302.7636 0 -6302.7636 -643.5089 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1475 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: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920 ave 4920 max 4920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47516 ave 47516 max 47516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95032 ave 95032 max 95032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95032 Ave neighs/atom = 64.4285 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) = 11.48 | 11.48 | 11.48 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 -6302.7636 -6302.7636 27.399183 89.800893 6.970772 -643.5089 -643.5089 32.014845 -2382.694 420.15245 2.2558828 1075.3194 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1475 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: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920 ave 4920 max 4920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47516 ave 47516 max 47516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95032 ave 95032 max 95032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95032 Ave neighs/atom = 64.4285 Neighbor list builds = 0 Dangerous builds = 0 1475 -6302.76363933086 eV 2.2558827900836 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03