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_EtesamiAsadi_2018_Ni__SM_333792531460_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -38.0781 0) to (12.6915 38.0781 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88136 4.88136 3.52 Created 158 atoms create_atoms CPU = 0.000162125 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88136 4.88136 3.52 Created 158 atoms create_atoms CPU = 4.79221e-05 secs 158 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 26 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 = 308 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 26 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) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1359.4223 0 -1359.4223 401.50447 39 0 -1364.4531 0 -1364.4531 -11826.181 Loop time of 0.308306 on 1 procs for 39 steps with 308 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1359.42229769 -1364.45211495 -1364.45314335 Force two-norm initial, final = 15.3332 0.105541 Force max component initial, final = 5.60634 0.0248644 Final line search alpha, max atom move = 1 0.0248644 Iterations, force evaluations = 39 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3061 | 0.3061 | 0.3061 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008812 | | | 0.29 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2775 ave 2775 max 2775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11912 ave 11912 max 11912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23824 ave 23824 max 23824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23824 Ave neighs/atom = 77.3506 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1364.4531 0 -1364.4531 -11826.181 3402.2227 44 0 -1364.5161 0 -1364.5161 -2198.6383 3384.3926 Loop time of 0.037118 on 1 procs for 5 steps with 308 atoms 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1364.45314335 -1364.51605987 -1364.51611159 Force two-norm initial, final = 32.9768 0.192567 Force max component initial, final = 24.7227 0.0544047 Final line search alpha, max atom move = 0.00114143 6.2099e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036485 | 0.036485 | 0.036485 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004885 | | | 1.32 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838 ave 2838 max 2838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 77.5325 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 26 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) = 9.474 | 9.474 | 9.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1364.5161 0 -1364.5161 -2198.6383 Loop time of 2.14577e-06 on 1 procs for 0 steps with 308 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 | | 2.146e-06 | | |100.00 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838 ave 2838 max 2838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 77.5325 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) = 9.474 | 9.474 | 9.474 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 -1364.5161 -1364.5161 12.673707 76.156283 3.5064797 -2198.6383 -2198.6383 5.0384491 -6618.0834 17.130231 2.2728092 154.0041 Loop time of 1.90735e-06 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838 ave 2838 max 2838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 77.5325 Neighbor list builds = 0 Dangerous builds = 0 308 -1364.51611158749 eV 2.27280917555794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00