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 -28.5128 0) to (4.03192 28.5128 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 2.851 4.03192 Created 42 atoms create_atoms CPU = 0.000128031 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 2.851 4.03192 Created 42 atoms create_atoms CPU = 1.40667e-05 secs 42 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 = 2 18 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 4 atoms, new total = 80 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 = 2 18 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) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -342.39979 0 -342.39979 -165.2171 1 0 -342.39991 0 -342.39991 -165.99542 Loop time of 0.00303006 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.399792334 -342.399792334 -342.399910483 Force two-norm initial, final = 0.0500602 0.0147918 Force max component initial, final = 0.0242897 0.00603723 Final line search alpha, max atom move = 1 0.00603723 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029666 | 0.0029666 | 0.0029666 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.909e-05 | | | 0.96 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8960 ave 8960 max 8960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8960 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) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -342.39991 0 -342.39991 -165.99542 927.03066 2 0 -342.39991 0 -342.39991 -31.141238 926.95555 Loop time of 0.00310087 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.399910483 -342.399910483 -342.399913907 Force two-norm initial, final = 0.117828 0.0148043 Force max component initial, final = 0.0826578 0.00602169 Final line search alpha, max atom move = 0.0120981 7.28509e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002986 | 0.002986 | 0.002986 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.082e-05 | | | 2.61 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8960 ave 8960 max 8960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8960 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 18 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) = 9.092 | 9.092 | 9.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -342.39991 0 -342.39991 -31.141238 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8960 ave 8960 max 8960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8960 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) = 9.092 | 9.092 | 9.092 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 -342.39991 -342.39991 4.0317565 57.025659 4.0317565 -31.141238 -31.141238 1.3948084 -96.213332 1.3948084 2.4689502 2.4753629e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8960 ave 8960 max 8960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8960 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 80 -342.399913906754 eV 2.46895016635201 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00