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 -62.2037 0) to (35.9113 62.2037 6.09923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52481 5.58207 6.09923 Created 1250 atoms create_atoms CPU = 0.000781059 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52481 5.58207 6.09923 Created 1250 atoms create_atoms CPU = 0.000681162 secs 1250 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 42 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 22 atoms, new total = 2478 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 42 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) = 15.41 | 15.41 | 15.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10942.189 0 -10942.189 4546.8412 50 0 -10988.331 0 -10988.331 -4015.624 Loop time of 3.05414 on 1 procs for 50 steps with 2478 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10942.1890111 -10988.3210216 -10988.330566 Force two-norm initial, final = 67.1289 0.406492 Force max component initial, final = 10.9466 0.104686 Final line search alpha, max atom move = 1 0.104686 Iterations, force evaluations = 50 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0395 | 3.0395 | 3.0395 | 0.0 | 99.52 Neigh | 0.0053971 | 0.0053971 | 0.0053971 | 0.0 | 0.18 Comm | 0.0043602 | 0.0043602 | 0.0043602 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004916 | | | 0.16 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96277 ave 96277 max 96277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192554 ave 192554 max 192554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192554 Ave neighs/atom = 77.7054 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) = 15.41 | 15.41 | 15.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -10988.331 0 -10988.331 -4015.624 27249.103 52 0 -10988.389 0 -10988.389 -860.60289 27202.593 Loop time of 0.130565 on 1 procs for 2 steps with 2478 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 = -10988.330566 -10988.3878287 -10988.3886423 Force two-norm initial, final = 92.515 2.57812 Force max component initial, final = 79.1661 2.36384 Final line search alpha, max atom move = 0.000121127 0.000286325 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1297 | 0.1297 | 0.1297 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006955 | | | 0.53 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7360 ave 7360 max 7360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96252 ave 96252 max 96252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192504 ave 192504 max 192504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192504 Ave neighs/atom = 77.6852 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 42 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) = 14.29 | 14.29 | 14.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10988.389 0 -10988.389 -860.60289 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96259 ave 96259 max 96259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192518 ave 192518 max 192518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192518 Ave neighs/atom = 77.6909 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) = 14.29 | 14.29 | 14.29 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 -10988.389 -10988.389 35.891986 124.4074 6.092094 -860.60289 -860.60289 139.15052 -2776.4109 55.451671 2.201713 999.19424 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96259 ave 96259 max 96259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192518 ave 192518 max 192518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192518 Ave neighs/atom = 77.6909 Neighbor list builds = 0 Dangerous builds = 0 2478 -10988.3886423362 eV 2.20171301890038 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03