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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -41.2755 0) to (35.7421 41.2755 7.00961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.41525 6.34946 7.00961 Created 628 atoms create_atoms CPU = 0.000457048 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.41525 6.34946 7.00961 Created 629 atoms create_atoms CPU = 0.000301123 secs 629 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 24 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 29 atoms, new total = 1228 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 24 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) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4062.7392 0 -4062.7392 5146.7582 100 0 -4109.769 0 -4109.769 -6067.0281 Loop time of 3.51546 on 1 procs for 100 steps with 1228 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4062.73920144 -4109.76519342 -4109.76897824 Force two-norm initial, final = 40.124 0.18051 Force max component initial, final = 7.77136 0.0285804 Final line search alpha, max atom move = 1 0.0285804 Iterations, force evaluations = 100 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4933 | 3.4933 | 3.4933 | 0.0 | 99.37 Neigh | 0.011226 | 0.011226 | 0.011226 | 0.0 | 0.32 Comm | 0.0055776 | 0.0055776 | 0.0055776 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005358 | | | 0.15 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4797 ave 4797 max 4797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52325 ave 52325 max 52325 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104650 ave 104650 max 104650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104650 Ave neighs/atom = 85.2199 Neighbor list builds = 3 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.11 | 13.11 | 13.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -4109.769 0 -4109.769 -6067.0281 20682.196 105 0 -4110.0435 0 -4110.0435 -607.44638 20534.856 Loop time of 0.132986 on 1 procs for 5 steps with 1228 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4109.76897824 -4110.03954773 -4110.04353982 Force two-norm initial, final = 107.964 5.73498 Force max component initial, final = 85.8711 5.51679 Final line search alpha, max atom move = 0.000112753 0.000622033 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1321 | 0.1321 | 0.1321 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007019 | | | 0.53 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52341 ave 52341 max 52341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104682 ave 104682 max 104682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104682 Ave neighs/atom = 85.2459 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 24 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) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4110.0435 0 -4110.0435 -607.44638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52378 ave 52378 max 52378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104756 ave 104756 max 104756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104756 Ave neighs/atom = 85.3062 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) = 11.98 | 11.98 | 11.98 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 -4110.0435 -4110.0435 35.659865 82.551013 6.9757284 -607.44638 -607.44638 429.44208 -2371.6654 119.88416 2.478437 1394.8821 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52378 ave 52378 max 52378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104756 ave 104756 max 104756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104756 Ave neighs/atom = 85.3062 Neighbor list builds = 0 Dangerous builds = 0 1228 -4110.04353981861 eV 2.47843698405833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03