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 -40.474 0) to (20.235 40.474 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6658 5.6658 4.047 Created 201 atoms create_atoms CPU = 0.000168085 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6658 5.6658 4.047 Created 201 atoms create_atoms CPU = 5.81741e-05 secs 201 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 = 6 23 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 7 atoms, new total = 395 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 = 6 23 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1307.6579 0 -1307.6579 6766.2957 59 0 -1322.6056 0 -1322.6056 -5598.6952 Loop time of 0.512181 on 1 procs for 59 steps with 395 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1307.65792816 -1322.60437499 -1322.60564899 Force two-norm initial, final = 17.9369 0.0972804 Force max component initial, final = 6.78843 0.0224149 Final line search alpha, max atom move = 1 0.0224149 Iterations, force evaluations = 59 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50817 | 0.50817 | 0.50817 | 0.0 | 99.22 Neigh | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.19 Comm | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001182 | | | 0.23 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16764 ave 16764 max 16764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33528 ave 33528 max 33528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33528 Ave neighs/atom = 84.881 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1322.6056 0 -1322.6056 -5598.6952 6628.9218 65 0 -1322.7037 0 -1322.7037 -485.49941 6584.7357 Loop time of 0.043026 on 1 procs for 6 steps with 395 atoms 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.60564899 -1322.70234788 -1322.70365219 Force two-norm initial, final = 35.7548 0.953798 Force max component initial, final = 30.4149 0.80414 Final line search alpha, max atom move = 0.000432685 0.00034794 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042472 | 0.042472 | 0.042472 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004089 | | | 0.95 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3545 ave 3545 max 3545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16809 ave 16809 max 16809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33618 ave 33618 max 33618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33618 Ave neighs/atom = 85.1089 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 = 6 23 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) = 9.686 | 9.686 | 9.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1322.7037 0 -1322.7037 -485.49941 Loop time of 2.14577e-06 on 1 procs for 0 steps with 395 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 | | 2.146e-06 | | |100.00 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3545 ave 3545 max 3545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16824 ave 16824 max 16824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33648 ave 33648 max 33648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33648 Ave neighs/atom = 85.1848 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) = 9.686 | 9.686 | 9.686 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 -1322.7037 -1322.7037 20.211239 80.948085 4.0247492 -485.49941 -485.49941 -119.81332 -1142.0999 -194.58502 2.482188 218.65581 Loop time of 9.53674e-07 on 1 procs for 0 steps with 395 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: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3545 ave 3545 max 3545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16824 ave 16824 max 16824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33648 ave 33648 max 33648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33648 Ave neighs/atom = 85.1848 Neighbor list builds = 0 Dangerous builds = 0 395 -1322.70365219409 eV 2.48218800959849 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00