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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_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 -35.2677 0) to (11.755 35.2677 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.45734 3.45734 2.851 Created 103 atoms create_atoms CPU = 0.000195026 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.45734 3.45734 2.851 Created 103 atoms create_atoms CPU = 4.60148e-05 secs 103 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 22 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 4 atoms, new total = 202 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 22 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -847.16249 0 -847.16249 25252.268 37 0 -859.00114 0 -859.00114 -7191.0972 Loop time of 0.170091 on 1 procs for 37 steps with 202 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -847.162492081 -859.000551565 -859.001144539 Force two-norm initial, final = 42.6018 0.0885625 Force max component initial, final = 17.2321 0.0251887 Final line search alpha, max atom move = 1 0.0251887 Iterations, force evaluations = 37 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16815 | 0.16815 | 0.16815 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006611 | | | 0.39 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11093 ave 11093 max 11093 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22186 ave 22186 max 22186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22186 Ave neighs/atom = 109.832 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -859.00114 0 -859.00114 -7191.0972 2363.8829 45 0 -859.0553 0 -859.0553 -356.08026 2354.0745 Loop time of 0.02474 on 1 procs for 8 steps with 202 atoms 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -859.001144539 -859.055113664 -859.055299464 Force two-norm initial, final = 17.3519 0.677603 Force max component initial, final = 16.6082 0.567783 Final line search alpha, max atom move = 0.00148321 0.000842141 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024121 | 0.024121 | 0.024121 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004673 | | | 1.89 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554 ave 2554 max 2554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11028 ave 11028 max 11028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22056 ave 22056 max 22056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22056 Ave neighs/atom = 109.188 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 22 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) = 9.296 | 9.296 | 9.296 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -859.0553 0 -859.0553 -356.08026 Loop time of 1.19209e-06 on 1 procs for 0 steps with 202 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 | | 1.192e-06 | | |100.00 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539 ave 2539 max 2539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11023 ave 11023 max 11023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22046 ave 22046 max 22046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22046 Ave neighs/atom = 109.139 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) = 9.296 | 9.296 | 9.296 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 -859.0553 -859.0553 11.791158 70.535494 2.8304535 -356.08026 -356.08026 -222.01052 -462.58326 -383.64701 2.3497499 154.0763 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539 ave 2539 max 2539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11023 ave 11023 max 11023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22046 ave 22046 max 22046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22046 Ave neighs/atom = 109.139 Neighbor list builds = 0 Dangerous builds = 0 202 -859.055299464203 eV 2.34974991198678 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00