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 -59.2719 0) to (41.909 59.2719 5.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25508 5.74991 5.12 Created 1079 atoms create_atoms CPU = 0.000859022 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25508 5.74991 5.12 Created 1079 atoms create_atoms CPU = 0.000720978 secs 1079 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 = 14 40 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 15 atoms, new total = 2143 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 = 14 40 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) = 14.76 | 14.76 | 14.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7488.8889 0 -7488.8889 14229.397 38 0 -7571.4078 0 -7571.4078 2619.8725 Loop time of 0.853603 on 1 procs for 38 steps with 2143 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7488.88888923 -7571.40085725 -7571.40779559 Force two-norm initial, final = 73.4108 0.239155 Force max component initial, final = 10.8047 0.0696121 Final line search alpha, max atom move = 1 0.0696121 Iterations, force evaluations = 38 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84104 | 0.84104 | 0.84104 | 0.0 | 98.53 Neigh | 0.006021 | 0.006021 | 0.006021 | 0.0 | 0.71 Comm | 0.0034947 | 0.0034947 | 0.0034947 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003045 | | | 0.36 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82850 ave 82850 max 82850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165700 ave 165700 max 165700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165700 Ave neighs/atom = 77.3215 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.76 | 14.76 | 14.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -7571.4078 0 -7571.4078 2619.8725 25436.432 41 0 -7571.4596 0 -7571.4596 615.65015 25471.859 Loop time of 0.0957749 on 1 procs for 3 steps with 2143 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7571.40779559 -7571.45886261 -7571.45960297 Force two-norm initial, final = 64.916 0.249407 Force max component initial, final = 63.817 0.0715193 Final line search alpha, max atom move = 0.000118356 8.46476e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094465 | 0.094465 | 0.094465 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001023 | | | 1.07 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82845 ave 82845 max 82845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165690 ave 165690 max 165690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165690 Ave neighs/atom = 77.3168 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 = 14 40 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) = 13.63 | 13.63 | 13.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7571.4596 0 -7571.4596 615.65015 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2143 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: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82835 ave 82835 max 82835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165670 ave 165670 max 165670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165670 Ave neighs/atom = 77.3075 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) = 13.63 | 13.63 | 13.63 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 -7571.4596 -7571.4596 41.979436 118.54381 5.118529 615.65015 615.65015 -2.4704808 1850.7743 -1.3533824 2.3723795 964.99434 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2143 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: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82835 ave 82835 max 82835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165670 ave 165670 max 165670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165670 Ave neighs/atom = 77.3075 Neighbor list builds = 0 Dangerous builds = 0 2143 -7571.4596029678 eV 2.37237951101633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01