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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -32.4013 0) to (4.95998 32.4013 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95998 4.04981 4.67631 Created 102 atoms create_atoms CPU = 0.000214815 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95998 4.04981 4.67631 Created 102 atoms create_atoms CPU = 6.41346e-05 secs 102 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 20 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 12 atoms, new total = 192 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 20 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) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -823.7198 0 -823.7198 -151.70329 1 0 -823.72011 0 -823.72011 -152.5201 Loop time of 0.0235291 on 1 procs for 1 steps with 192 atoms 127.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.719799494 -823.719799494 -823.720107187 Force two-norm initial, final = 0.0842261 0.0266238 Force max component initial, final = 0.024187 0.00748909 Final line search alpha, max atom move = 1 0.00748909 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023402 | 0.023402 | 0.023402 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.296e-05 | | | 0.31 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10752 ave 10752 max 10752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -823.72011 0 -823.72011 -152.5201 2254.5896 2 0 -823.72011 0 -823.72011 -74.304014 2254.4876 Loop time of 0.0233331 on 1 procs for 1 steps with 192 atoms 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.720107187 -823.720107187 -823.720110204 Force two-norm initial, final = 0.184768 0.0303589 Force max component initial, final = 0.142852 0.0130806 Final line search alpha, max atom move = 0.00700026 9.15679e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023151 | 0.023151 | 0.023151 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001359 | | | 0.58 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10752 ave 10752 max 10752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 20 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) = 9.65 | 9.65 | 9.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -823.72011 0 -823.72011 -74.304014 Loop time of 1.19209e-06 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10752 ave 10752 max 10752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 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) = 9.65 | 9.65 | 9.65 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 -823.72011 -823.72011 4.9598803 64.802634 7.0142946 -74.304014 -74.304014 9.2957134 -227.53769 -4.6700614 2.479929 6.0989343e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10752 ave 10752 max 10752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 192 -823.720110204263 eV 2.47992902600041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00