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_Ni__SM_078420412697_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -55.4585 0) to (33.9591 55.4585 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47727 5.36661 5.75041 Created 1493 atoms create_atoms CPU = 0.000495911 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47727 5.36661 5.75041 Created 1493 atoms create_atoms CPU = 0.000356913 secs 1493 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 = 12 37 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 35 atoms, new total = 2951 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 = 12 37 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) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13041.878 0 -13041.878 1809.8994 21 0 -13091.48 0 -13091.48 -7966.0267 Loop time of 1.42407 on 1 procs for 21 steps with 2951 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 = -13041.8782578 -13091.4676456 -13091.4801442 Force two-norm initial, final = 66.4121 0.377784 Force max component initial, final = 13.6355 0.124301 Final line search alpha, max atom move = 1 0.124301 Iterations, force evaluations = 21 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002404 | | | 0.17 Nlocal: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7668 ave 7668 max 7668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114384 ave 114384 max 114384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228768 ave 228768 max 228768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228768 Ave neighs/atom = 77.5222 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.46 | 16.46 | 16.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -13091.48 0 -13091.48 -7966.0267 32489.539 24 0 -13091.706 0 -13091.706 -2113.4356 32386.255 Loop time of 0.244881 on 1 procs for 3 steps with 2951 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13091.4801442 -13091.7060012 -13091.7063716 Force two-norm initial, final = 198.089 0.411882 Force max component initial, final = 153.102 0.109968 Final line search alpha, max atom move = 0.000223797 2.46106e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24341 | 0.24341 | 0.24341 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001158 | | | 0.47 Nlocal: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7706 ave 7706 max 7706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114877 ave 114877 max 114877 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229754 ave 229754 max 229754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229754 Ave neighs/atom = 77.8563 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 = 12 37 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) = 15.33 | 15.33 | 15.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13091.706 0 -13091.706 -2113.4356 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2951 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: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7721 ave 7721 max 7721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114935 ave 114935 max 114935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229870 ave 229870 max 229870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229870 Ave neighs/atom = 77.8956 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) = 15.33 | 15.33 | 15.33 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 -13091.706 -13091.706 33.914727 110.91691 8.6094349 -2113.4356 -2113.4356 -3.2125891 -6335.7494 -1.3447262 2.2190963 1017.5619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2951 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: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7721 ave 7721 max 7721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114935 ave 114935 max 114935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229870 ave 229870 max 229870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229870 Ave neighs/atom = 77.8956 Neighbor list builds = 0 Dangerous builds = 0 2951 -13091.7063716114 eV 2.21909634660275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01