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 -44.7853 0) to (14.9272 44.7853 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.39036 4.39036 3.62039 Created 206 atoms create_atoms CPU = 0.000174999 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.39036 4.39036 3.62039 Created 206 atoms create_atoms CPU = 5.00679e-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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 30 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 30 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) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1419.983 0 -1419.983 876.00539 20 0 -1424.3087 0 -1424.3087 -6326.4904 Loop time of 0.076031 on 1 procs for 20 steps with 404 atoms 105.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1419.98304074 -1424.30739007 -1424.30873012 Force two-norm initial, final = 9.83243 0.100981 Force max component initial, final = 2.9287 0.0255495 Final line search alpha, max atom move = 1 0.0255495 Iterations, force evaluations = 20 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075179 | 0.075179 | 0.075179 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003588 | | | 0.47 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31176 ave 31176 max 31176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31176 Ave neighs/atom = 77.1683 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -1424.3087 0 -1424.3087 -6326.4904 4840.6107 25 0 -1424.3497 0 -1424.3497 -688.73034 4821.1469 Loop time of 0.023828 on 1 procs for 5 steps with 404 atoms 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1424.30873012 -1424.34943575 -1424.34969727 Force two-norm initial, final = 24.9243 1.20645 Force max component initial, final = 20.7021 1.13975 Final line search alpha, max atom move = 0.000825398 0.000940745 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023298 | 0.023298 | 0.023298 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004013 | | | 1.68 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31256 ave 31256 max 31256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31256 Ave neighs/atom = 77.3663 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 = 5 30 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) = 9.676 | 9.676 | 9.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1424.3497 0 -1424.3497 -688.73034 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31256 ave 31256 max 31256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31256 Ave neighs/atom = 77.3663 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) = 9.676 | 9.676 | 9.676 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 -1424.3497 -1424.3497 14.927111 89.570661 3.6058597 -688.73034 -688.73034 378.76071 -2568.888 123.93625 2.3603338 187.8041 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31256 ave 31256 max 31256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31256 Ave neighs/atom = 77.3663 Neighbor list builds = 0 Dangerous builds = 0 404 -1424.34969726688 eV 2.36033384051116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00