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_EtesamiAsadi_2018_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -42.836 0) to (52.4588 42.836 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.99529 5.50703 5.91144 Created 1682 atoms create_atoms CPU = 0.000542879 secs 1682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.99529 5.50703 5.91144 Created 1682 atoms create_atoms CPU = 0.00045085 secs 1682 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 = 18 29 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 52 atoms, new total = 3312 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 = 18 29 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) = 16.82 | 16.82 | 16.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11588.891 0 -11588.891 4270.6584 50 0 -11676.099 0 -11676.099 -13963.598 Loop time of 4.03648 on 1 procs for 50 steps with 3312 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11588.891144 -11676.0892104 -11676.0987232 Force two-norm initial, final = 55.7755 0.260563 Force max component initial, final = 5.60806 0.0214902 Final line search alpha, max atom move = 1 0.0214902 Iterations, force evaluations = 50 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0187 | 4.0187 | 4.0187 | 0.0 | 99.56 Neigh | 0.0071788 | 0.0071788 | 0.0071788 | 0.0 | 0.18 Comm | 0.0046754 | 0.0046754 | 0.0046754 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005912 | | | 0.15 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127816 ave 127816 max 127816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255632 ave 255632 max 255632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255632 Ave neighs/atom = 77.1836 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.84 | 16.84 | 16.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -11676.099 0 -11676.099 -13963.598 39851.227 56 0 -11677.226 0 -11677.226 -3670.1554 39557.535 Loop time of 0.331127 on 1 procs for 6 steps with 3312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11676.0987232 -11677.2233232 -11677.2260315 Force two-norm initial, final = 415.529 0.335157 Force max component initial, final = 329.083 0.0364522 Final line search alpha, max atom move = 6.77147e-05 2.46835e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32909 | 0.32909 | 0.32909 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001675 | | | 0.51 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127618 ave 127618 max 127618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255236 ave 255236 max 255236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255236 Ave neighs/atom = 77.064 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 = 18 29 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) = 15.71 | 15.71 | 15.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11677.226 0 -11677.226 -3670.1554 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127704 ave 127704 max 127704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255408 ave 255408 max 255408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255408 Ave neighs/atom = 77.1159 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) = 15.71 | 15.71 | 15.71 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 -11677.226 -11677.226 52.328338 85.672075 8.8237458 -3670.1554 -3670.1554 -1.472732 -11008.478 -0.51488246 2.3846338 1712.0004 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127704 ave 127704 max 127704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255408 ave 255408 max 255408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255408 Ave neighs/atom = 77.1159 Neighbor list builds = 0 Dangerous builds = 0 3312 -11677.2260314607 eV 2.38463384183528 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04