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 -50.0627 0) to (16.6862 50.0627 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90771 4.90771 4.047 Created 206 atoms create_atoms CPU = 0.00022316 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90771 4.90771 4.047 Created 206 atoms create_atoms CPU = 7.79629e-05 secs 206 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 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 8 atoms, new total = 404 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 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) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1348.0588 0 -1348.0588 1474.6892 19 0 -1353.0091 0 -1353.0091 -3715.9487 Loop time of 0.256494 on 1 procs for 19 steps with 404 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1348.05884722 -1353.00822606 -1353.00910829 Force two-norm initial, final = 8.55122 0.083002 Force max component initial, final = 2.78877 0.0182589 Final line search alpha, max atom move = 1 0.0182589 Iterations, force evaluations = 19 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25515 | 0.25515 | 0.25515 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004973 | | | 0.19 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17232 ave 17232 max 17232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34464 ave 34464 max 34464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34464 Ave neighs/atom = 85.3069 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -1353.0091 0 -1353.0091 -3715.9487 6761.3708 24 0 -1353.0571 0 -1353.0571 -776.90342 6735.5386 Loop time of 0.052738 on 1 procs for 5 steps with 404 atoms 113.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1353.00910829 -1353.05603132 -1353.05708129 Force two-norm initial, final = 23.3253 1.18037 Force max component initial, final = 21.9217 1.0715 Final line search alpha, max atom move = 0.000413616 0.000443191 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052043 | 0.052043 | 0.052043 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005267 | | | 1.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17212 ave 17212 max 17212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34424 ave 34424 max 34424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34424 Ave neighs/atom = 85.2079 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 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) = 9.75 | 9.75 | 9.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1353.0571 0 -1353.0571 -776.90342 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17212 ave 17212 max 17212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34424 ave 34424 max 34424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34424 Ave neighs/atom = 85.2079 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) = 9.75 | 9.75 | 9.75 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 -1353.0571 -1353.0571 16.694615 100.12533 4.0295072 -776.90342 -776.90342 -115.06429 -1961.8703 -253.77566 2.517518 248.77045 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17212 ave 17212 max 17212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34424 ave 34424 max 34424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34424 Ave neighs/atom = 85.2079 Neighbor list builds = 0 Dangerous builds = 0 404 -1353.05708128508 eV 2.51751802405981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00