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 -46.3261 0) to (16.3777 46.3261 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46666 3.50934 4.03192 Created 266 atoms create_atoms CPU = 0.000262976 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46666 3.50934 4.03192 Created 266 atoms create_atoms CPU = 0.000110149 secs 266 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 = 6 29 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 = 528 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 = 6 29 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) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2175.999 0 -2175.999 73683.365 22 0 -2249.803 0 -2249.803 7965.8631 Loop time of 0.208547 on 1 procs for 22 steps with 528 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2175.99896592 -2249.80154383 -2249.80299929 Force two-norm initial, final = 168.179 0.102841 Force max component initial, final = 46.0605 0.0127715 Final line search alpha, max atom move = 1 0.0127715 Iterations, force evaluations = 22 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20693 | 0.20693 | 0.20693 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006366 | | | 0.31 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4318 ave 4318 max 4318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29328 ave 29328 max 29328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58656 ave 58656 max 58656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58656 Ave neighs/atom = 111.091 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2249.803 0 -2249.803 7965.8631 6118.1671 25 0 -2249.8595 0 -2249.8595 1310.1624 6141.9573 Loop time of 0.0300319 on 1 procs for 3 steps with 528 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 = -2249.80299929 -2249.85731201 -2249.85952788 Force two-norm initial, final = 39.699 1.03428 Force max component initial, final = 33.9415 0.974779 Final line search alpha, max atom move = 0.00013785 0.000134373 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029495 | 0.029495 | 0.029495 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004134 | | | 1.38 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4318 ave 4318 max 4318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29068 ave 29068 max 29068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58136 ave 58136 max 58136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58136 Ave neighs/atom = 110.106 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 = 6 29 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) = 10.23 | 10.23 | 10.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2249.8595 0 -2249.8595 1310.1624 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4318 ave 4318 max 4318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29064 ave 29064 max 29064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58128 ave 58128 max 58128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58128 Ave neighs/atom = 110.091 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) = 10.23 | 10.23 | 10.23 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 -2249.8595 -2249.8595 16.419496 92.652167 4.0373035 1310.1624 1310.1624 81.542425 4103.5629 -254.61804 2.3211688 182.67083 Loop time of 1.19209e-06 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4318 ave 4318 max 4318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29064 ave 29064 max 29064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58128 ave 58128 max 58128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58128 Ave neighs/atom = 110.091 Neighbor list builds = 0 Dangerous builds = 0 528 -2249.85952788398 eV 2.32116879779735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00