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 -41.0697 0) to (14.5191 41.0697 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97844 6.03914 4.98 Created 274 atoms create_atoms CPU = 0.000360012 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97844 6.03914 4.98 Created 274 atoms create_atoms CPU = 0.000215054 secs 274 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 28 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 = 540 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 28 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) = 11.21 | 11.21 | 11.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2375.3162 0 -2375.3162 10049.452 57 0 -2394.5491 0 -2394.5491 -5571.0681 Loop time of 0.648239 on 1 procs for 57 steps with 540 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2375.31620779 -2394.54698738 -2394.5491352 Force two-norm initial, final = 35.1792 0.166689 Force max component initial, final = 13.5234 0.0316089 Final line search alpha, max atom move = 1 0.0316089 Iterations, force evaluations = 57 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64331 | 0.64331 | 0.64331 | 0.0 | 99.24 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.18 Comm | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001638 | | | 0.25 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21030 ave 21030 max 21030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42060 ave 42060 max 42060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42060 Ave neighs/atom = 77.8889 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.22 | 11.22 | 11.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2394.5491 0 -2394.5491 -5571.0681 5939.0801 59 0 -2394.5552 0 -2394.5552 -3489.5754 5932.39 Loop time of 0.0414369 on 1 procs for 2 steps with 540 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2394.5491352 -2394.5549871 -2394.55518649 Force two-norm initial, final = 13.8014 0.171045 Force max component initial, final = 11.8348 0.0297516 Final line search alpha, max atom move = 0.000686627 2.04283e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040973 | 0.040973 | 0.040973 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003605 | | | 0.87 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21018 ave 21018 max 21018 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42036 ave 42036 max 42036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42036 Ave neighs/atom = 77.8444 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 28 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) = 10.09 | 10.09 | 10.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2394.5552 0 -2394.5552 -3489.5754 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21018 ave 21018 max 21018 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42036 ave 42036 max 42036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42036 Ave neighs/atom = 77.8444 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) = 10.09 | 10.09 | 10.09 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 -2394.5552 -2394.5552 14.515197 82.139307 4.9757178 -3489.5754 -3489.5754 -4.9120484 -10463.045 -0.76924201 2.3526178 259.14311 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21018 ave 21018 max 21018 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42036 ave 42036 max 42036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42036 Ave neighs/atom = 77.8444 Neighbor list builds = 0 Dangerous builds = 0 540 -2394.55518649391 eV 2.35261782214483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00