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 = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -54.9001 0) to (27.4482 54.9001 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.73245 4.73245 3.60413 Created 465 atoms create_atoms CPU = 0.000272036 secs 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.73245 4.73245 3.60413 Created 465 atoms create_atoms CPU = 0.000164032 secs 465 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 = 9 34 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 10 atoms, new total = 920 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 = 9 34 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) = 12 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3797.4085 0 -3797.4085 8193.9755 68 0 -3827.8659 0 -3827.8659 -8703.983 Loop time of 1.92028 on 1 procs for 68 steps with 920 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3797.40851209 -3827.86208225 -3827.86588223 Force two-norm initial, final = 59.5113 0.223859 Force max component initial, final = 19.9828 0.0747267 Final line search alpha, max atom move = 1 0.0747267 Iterations, force evaluations = 68 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9097 | 1.9097 | 1.9097 | 0.0 | 99.45 Neigh | 0.0030799 | 0.0030799 | 0.0030799 | 0.0 | 0.16 Comm | 0.0045943 | 0.0045943 | 0.0045943 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002908 | | | 0.15 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39584 ave 39584 max 39584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79168 ave 79168 max 79168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79168 Ave neighs/atom = 86.0522 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.02 | 12.02 | 12.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3827.8659 0 -3827.8659 -8703.983 10862.189 250 0 -3865.4124 0 -3865.4124 -15181.505 10872.093 Loop time of 2.92751 on 1 procs for 182 steps with 920 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 = -3827.86588223 -3865.40994432 -3865.4123768 Force two-norm initial, final = 435.06 7.59838 Force max component initial, final = 337.243 4.8136 Final line search alpha, max atom move = 0.000180209 0.000867454 Iterations, force evaluations = 182 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8911 | 2.8911 | 2.8911 | 0.0 | 98.75 Neigh | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 0.11 Comm | 0.0073755 | 0.0073755 | 0.0073755 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02596 | | | 0.89 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5968 ave 5968 max 5968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41669 ave 41669 max 41669 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83338 ave 83338 max 83338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83338 Ave neighs/atom = 90.5848 Neighbor list builds = 1 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 = 8 34 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3865.4124 0 -3865.4124 -15181.505 Loop time of 9.53674e-07 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056 ave 6056 max 6056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89122 ave 89122 max 89122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89122 Ave neighs/atom = 96.8717 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 | 11 | 11 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 -3865.4124 -3865.4124 25.635422 109.80011 3.8625125 -15181.505 -15181.505 662.5117 -46660.934 453.90909 2.3248009 723.46419 Loop time of 1.90735e-06 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056 ave 6056 max 6056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89122 ave 89122 max 89122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89122 Ave neighs/atom = 96.8717 Neighbor list builds = 0 Dangerous builds = 0 920 -3865.4123767953 eV 2.32480086289278 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04