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 -36.9362 0) to (45.2331 36.9362 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75694 5.37202 5.75041 Created 1323 atoms create_atoms CPU = 0.000440836 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75694 5.37202 5.75041 Created 1323 atoms create_atoms CPU = 0.000349998 secs 1323 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 = 16 25 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 54 atoms, new total = 2592 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 = 16 25 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) = 15.73 | 15.73 | 15.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11431.873 0 -11431.873 -3990.9917 29 0 -11467.337 0 -11467.337 -18630.659 Loop time of 1.85848 on 1 procs for 29 steps with 2592 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11431.8731268 -11467.326967 -11467.3373583 Force two-norm initial, final = 30.3536 0.348889 Force max component initial, final = 3.90913 0.058793 Final line search alpha, max atom move = 1 0.058793 Iterations, force evaluations = 29 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8532 | 1.8532 | 1.8532 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002939 | | | 0.16 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6575 ave 6575 max 6575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99636 ave 99636 max 99636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199272 ave 199272 max 199272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199272 Ave neighs/atom = 76.8796 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.74 | 15.74 | 15.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -11467.337 0 -11467.337 -18630.659 28822.283 34 0 -11468.319 0 -11468.319 -5841.5531 28618.322 Loop time of 0.220808 on 1 procs for 5 steps with 2592 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 = -11467.3373583 -11468.3180688 -11468.3190458 Force two-norm initial, final = 386.33 0.497554 Force max component initial, final = 292.193 0.0513224 Final line search alpha, max atom move = 0.000142528 7.31489e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21925 | 0.21925 | 0.21925 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001284 | | | 0.58 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6615 ave 6615 max 6615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100373 ave 100373 max 100373 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200746 ave 200746 max 200746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200746 Ave neighs/atom = 77.4483 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 = 16 25 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) = 14.62 | 14.62 | 14.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11468.319 0 -11468.319 -5841.5531 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6615 ave 6615 max 6615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100475 ave 100475 max 100475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200950 ave 200950 max 200950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200950 Ave neighs/atom = 77.527 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) = 14.62 | 14.62 | 14.62 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 -11468.319 -11468.319 45.098287 73.87238 8.5901755 -5841.5531 -5841.5531 -1.2665775 -17524.279 0.88655615 2.2543433 1512.6676 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6615 ave 6615 max 6615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100475 ave 100475 max 100475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200950 ave 200950 max 200950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200950 Ave neighs/atom = 77.527 Neighbor list builds = 0 Dangerous builds = 0 2592 -11468.3190457826 eV 2.25434333903914 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02