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 -55.6411 0) to (15.1425 55.6411 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.48964 6.18189 6.60872 Created 508 atoms create_atoms CPU = 0.000367165 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.48964 6.18189 6.60872 Created 508 atoms create_atoms CPU = 0.000230789 secs 508 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 = 5 32 3 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 24 atoms, new total = 992 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 = 5 32 3 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 | 12.12 | 12.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3305.8124 0 -3305.8124 196.69473 95 0 -3322.5713 0 -3322.5713 -7467.0807 Loop time of 2.65837 on 1 procs for 95 steps with 992 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3305.81241116 -3322.56869423 -3322.57127166 Force two-norm initial, final = 9.81076 0.176637 Force max component initial, final = 1.59397 0.0372505 Final line search alpha, max atom move = 1 0.0372505 Iterations, force evaluations = 95 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6472 | 2.6472 | 2.6472 | 0.0 | 99.58 Neigh | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.09 Comm | 0.0046191 | 0.0046191 | 0.0046191 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004188 | | | 0.16 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4211 ave 4211 max 4211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42168 ave 42168 max 42168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84336 ave 84336 max 84336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84336 Ave neighs/atom = 85.0161 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -3322.5713 0 -3322.5713 -7467.0807 16704.428 100 0 -3322.8756 0 -3322.8756 -1173.738 16567.365 Loop time of 0.116155 on 1 procs for 5 steps with 992 atoms 103.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3322.57127166 -3322.87346574 -3322.87564852 Force two-norm initial, final = 104.154 1.76532 Force max component initial, final = 76.3802 1.52488 Final line search alpha, max atom move = 0.000131272 0.000200174 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11533 | 0.11533 | 0.11533 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006454 | | | 0.56 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4307 ave 4307 max 4307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42296 ave 42296 max 42296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84592 ave 84592 max 84592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84592 Ave neighs/atom = 85.2742 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 = 5 32 3 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3322.8756 0 -3322.8756 -1173.738 Loop time of 1.90735e-06 on 1 procs for 0 steps with 992 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42340 ave 42340 max 42340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84680 ave 84680 max 84680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84680 Ave neighs/atom = 85.3629 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) = 11.01 | 11.01 | 11.01 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 -3322.8756 -3322.8756 15.085234 111.28218 9.869059 -1173.738 -1173.738 146.9084 -3587.624 -80.498406 2.4223991 784.30172 Loop time of 2.14577e-06 on 1 procs for 0 steps with 992 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42340 ave 42340 max 42340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84680 ave 84680 max 84680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84680 Ave neighs/atom = 85.3629 Neighbor list builds = 0 Dangerous builds = 0 992 -3322.87564852366 eV 2.42239914840063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02