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 -72.85 0) to (51.5099 72.85 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99517 6.745 5.72332 Created 1300 atoms create_atoms CPU = 0.00106096 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99517 6.745 5.72332 Created 1300 atoms create_atoms CPU = 0.0009408 secs 1300 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 = 15 42 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 24 atoms, new total = 2576 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 = 15 42 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) = 16.66 | 16.66 | 16.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8580.034 0 -8580.034 3857.0248 73 0 -8636.9427 0 -8636.9427 -2758.6532 Loop time of 5.43255 on 1 procs for 73 steps with 2576 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8580.03400856 -8636.93459333 -8636.94273122 Force two-norm initial, final = 43.2565 0.256643 Force max component initial, final = 9.21019 0.038729 Final line search alpha, max atom move = 1 0.038729 Iterations, force evaluations = 73 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4081 | 5.4081 | 5.4081 | 0.0 | 99.55 Neigh | 0.0084271 | 0.0084271 | 0.0084271 | 0.0 | 0.16 Comm | 0.0087824 | 0.0087824 | 0.0087824 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007273 | | | 0.13 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9103 ave 9103 max 9103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110116 ave 110116 max 110116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220232 ave 220232 max 220232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220232 Ave neighs/atom = 85.4938 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.66 | 16.66 | 16.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -8636.9427 0 -8636.9427 -2758.6532 42953.505 75 0 -8637.0267 0 -8637.0267 -665.48448 42838.549 Loop time of 0.184945 on 1 procs for 2 steps with 2576 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8636.94273122 -8637.01858409 -8637.02665807 Force two-norm initial, final = 88.2375 4.20753 Force max component initial, final = 66.9969 3.50316 Final line search alpha, max atom move = 4.38635e-05 0.000153661 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18392 | 0.18392 | 0.18392 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007942 | | | 0.43 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9139 ave 9139 max 9139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110264 ave 110264 max 110264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220528 ave 220528 max 220528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220528 Ave neighs/atom = 85.6087 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 = 15 42 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) = 15.54 | 15.54 | 15.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8637.0267 0 -8637.0267 -665.48448 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9145 ave 9145 max 9145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110292 ave 110292 max 110292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220584 ave 220584 max 220584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220584 Ave neighs/atom = 85.6304 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) = 15.54 | 15.54 | 15.54 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 -8637.0267 -8637.0267 51.432652 145.70008 5.7165768 -665.48448 -665.48448 -86.457715 -2040.8608 130.86508 2.6382455 1787.9695 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9145 ave 9145 max 9145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110292 ave 110292 max 110292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220584 ave 220584 max 220584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220584 Ave neighs/atom = 85.6304 Neighbor list builds = 0 Dangerous builds = 0 2576 -8637.02665807368 eV 2.63824551176322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05