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_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62039 3.62039 3.62039 Created orthogonal box = (0 -62.2911 0) to (31.1437 62.2911 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05034 5.05034 3.62039 Created 593 atoms create_atoms CPU = 0.000345945 secs 593 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05034 5.05034 3.62039 Created 593 atoms create_atoms CPU = 0.000201941 secs 593 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 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 9 atoms, new total = 1177 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 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) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4123.8316 0 -4123.8316 7775.1225 80 0 -4156.8154 0 -4156.8154 -4030.8929 Loop time of 1.1492 on 1 procs for 80 steps with 1177 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4123.83159451 -4156.81171304 -4156.81543774 Force two-norm initial, final = 40.3192 0.179552 Force max component initial, final = 14.4583 0.0437397 Final line search alpha, max atom move = 1 0.0437397 Iterations, force evaluations = 80 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 98.92 Neigh | 0.0030959 | 0.0030959 | 0.0030959 | 0.0 | 0.27 Comm | 0.0053384 | 0.0053384 | 0.0053384 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004025 | | | 0.35 Nlocal: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5967 ave 5967 max 5967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45513 ave 45513 max 45513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91026 ave 91026 max 91026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91026 Ave neighs/atom = 77.3373 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -4156.8154 0 -4156.8154 -4030.8929 14046.943 82 0 -4156.8608 0 -4156.8608 -373.26362 14010.747 Loop time of 0.0385289 on 1 procs for 2 steps with 1177 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4156.81543774 -4156.8581744 -4156.86076676 Force two-norm initial, final = 50.4798 3.90577 Force max component initial, final = 36.2266 3.50051 Final line search alpha, max atom move = 9.78078e-05 0.000342377 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03788 | 0.03788 | 0.03788 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004971 | | | 1.29 Nlocal: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45542 ave 45542 max 45542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91084 ave 91084 max 91084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91084 Ave neighs/atom = 77.3866 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 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) = 11.25 | 11.25 | 11.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4156.8608 0 -4156.8608 -373.26362 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1177 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: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45543 ave 45543 max 45543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91086 ave 91086 max 91086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91086 Ave neighs/atom = 77.3883 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) = 11.25 | 11.25 | 11.25 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 -4156.8608 -4156.8608 31.107321 124.58222 3.6152857 -373.26362 -373.26362 399.82728 -1322.9126 -196.70551 2.3053423 322.0568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1177 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: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45543 ave 45543 max 45543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91086 ave 91086 max 91086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91086 Ave neighs/atom = 77.3883 Neighbor list builds = 0 Dangerous builds = 0 1177 -4156.8607667612 eV 2.30534231734676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01