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 -46.1861 0) to (32.656 46.1861 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07554 5.90708 4.98 Created 696 atoms create_atoms CPU = 0.000574112 secs 696 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07554 5.90708 4.98 Created 696 atoms create_atoms CPU = 0.000451088 secs 696 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 = 11 31 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 16 atoms, new total = 1376 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 = 11 31 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) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6019.3231 0 -6019.3231 25239.809 53 0 -6102.972 0 -6102.972 8609.2107 Loop time of 1.79464 on 1 procs for 53 steps with 1376 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6019.32310498 -6102.96598095 -6102.97197668 Force two-norm initial, final = 94.1824 0.240226 Force max component initial, final = 13.5575 0.0157152 Final line search alpha, max atom move = 1 0.0157152 Iterations, force evaluations = 53 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7828 | 1.7828 | 1.7828 | 0.0 | 99.34 Neigh | 0.0042679 | 0.0042679 | 0.0042679 | 0.0 | 0.24 Comm | 0.0041611 | 0.0041611 | 0.0041611 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003387 | | | 0.19 Nlocal: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5551 ave 5551 max 5551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53528 ave 53528 max 53528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107056 ave 107056 max 107056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107056 Ave neighs/atom = 77.8023 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -6102.972 0 -6102.972 8609.2107 15022.236 56 0 -6103.0494 0 -6103.0494 3760.2141 15061 Loop time of 0.117038 on 1 procs for 3 steps with 1376 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6102.97197668 -6103.04846323 -6103.04936937 Force two-norm initial, final = 78.6485 0.25224 Force max component initial, final = 66.7044 0.0225427 Final line search alpha, max atom move = 0.000173265 3.90585e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11615 | 0.11615 | 0.11615 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007002 | | | 0.60 Nlocal: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53616 ave 53616 max 53616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107232 ave 107232 max 107232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107232 Ave neighs/atom = 77.9302 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 = 11 31 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) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6103.0494 0 -6103.0494 3760.2141 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1376 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: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53616 ave 53616 max 53616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107232 ave 107232 max 107232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107232 Ave neighs/atom = 77.9302 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) = 12.13 | 12.13 | 12.13 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 -6103.0494 -6103.0494 32.677969 92.372283 4.9895006 3760.2141 3760.2141 -0.0043935214 11283.049 -2.4026439 2.3513538 912.8666 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1376 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: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53616 ave 53616 max 53616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107232 ave 107232 max 107232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107232 Ave neighs/atom = 77.9302 Neighbor list builds = 0 Dangerous builds = 0 1376 -6103.04936937473 eV 2.3513538416201 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02