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_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_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 -35.2174 0) to (4.98 35.2174 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98 3.52139 4.98 Created 84 atoms create_atoms CPU = 0.000143051 secs 84 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98 3.52139 4.98 Created 84 atoms create_atoms CPU = 2.69413e-05 secs 84 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 2 21 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 = 160 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 2 21 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) = 10.61 | 10.61 | 10.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -711.99944 0 -711.99944 -184.20292 1 0 -711.99981 0 -711.99981 -185.28758 Loop time of 0.0115521 on 1 procs for 1 steps with 160 atoms 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -711.999439912 -711.999439912 -711.999811626 Force two-norm initial, final = 0.11174 0.0360525 Force max component initial, final = 0.0395058 0.0125978 Final line search alpha, max atom move = 1 0.0125978 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011451 | 0.011451 | 0.011451 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.625e-05 | | | 0.40 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.61 | 10.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -711.99981 0 -711.99981 -185.28758 1746.8131 2 0 -711.99982 0 -711.99982 -48.009936 1746.684 Loop time of 0.013453 on 1 procs for 1 steps with 160 atoms 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -711.999811626 -711.999811626 -711.999817764 Force two-norm initial, final = 0.23107 0.0362821 Force max component initial, final = 0.16139 0.0125709 Final line search alpha, max atom move = 0.00619617 7.78912e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01325 | 0.01325 | 0.01325 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000155 | | | 1.15 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 2 21 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) = 9.484 | 9.484 | 9.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -711.99982 0 -711.99982 -48.009936 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 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) = 9.484 | 9.484 | 9.484 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 -711.99982 -711.99982 4.979816 70.434877 4.979816 -48.009936 -48.009936 3.0223323 -150.07447 3.0223323 2.489908 0.00016097288 Loop time of 1.90735e-06 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 160 -711.999817763803 eV 2.48990799004893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00