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 -50.2991 0) to (35.5643 50.2991 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57872 4.43784 4.98 Created 823 atoms create_atoms CPU = 0.000468016 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57872 4.43784 4.98 Created 823 atoms create_atoms CPU = 0.000324965 secs 823 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 = 12 34 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 22 atoms, new total = 1624 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 = 12 34 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) = 13.77 | 13.77 | 13.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7124.2391 0 -7124.2391 16759.26 59 0 -7200.2396 0 -7200.2396 -1176.2886 Loop time of 2.26383 on 1 procs for 59 steps with 1624 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7124.23905017 -7200.23330399 -7200.23961078 Force two-norm initial, final = 78.3689 0.284671 Force max component initial, final = 11.4503 0.0593724 Final line search alpha, max atom move = 1 0.0593724 Iterations, force evaluations = 59 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2517 | 2.2517 | 2.2517 | 0.0 | 99.46 Neigh | 0.0033951 | 0.0033951 | 0.0033951 | 0.0 | 0.15 Comm | 0.0046816 | 0.0046816 | 0.0046816 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004083 | | | 0.18 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6241 ave 6241 max 6241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63336 ave 63336 max 63336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126672 ave 126672 max 126672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126672 Ave neighs/atom = 78 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.77 | 13.77 | 13.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -7200.2396 0 -7200.2396 -1176.2886 17816.96 60 0 -7200.2414 0 -7200.2414 -792.17842 17813.273 Loop time of 0.0705369 on 1 procs for 1 steps with 1624 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7200.23961078 -7200.23961078 -7200.24137128 Force two-norm initial, final = 10.6389 2.22338 Force max component initial, final = 10.0767 2.09793 Final line search alpha, max atom move = 9.92387e-05 0.000208196 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070069 | 0.070069 | 0.070069 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003521 | | | 0.50 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63286 ave 63286 max 63286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126572 ave 126572 max 126572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126572 Ave neighs/atom = 77.9384 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 = 12 34 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) = 12.64 | 12.64 | 12.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7200.2414 0 -7200.2414 -792.17842 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6240 ave 6240 max 6240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63304 ave 63304 max 63304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126608 ave 126608 max 126608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126608 Ave neighs/atom = 77.9606 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) = 12.64 | 12.64 | 12.64 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 -7200.2414 -7200.2414 35.568061 100.59811 4.9784449 -792.17842 -792.17842 188.7139 -2626.2451 60.995958 2.3356219 686.03179 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6240 ave 6240 max 6240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63304 ave 63304 max 63304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126608 ave 126608 max 126608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126608 Ave neighs/atom = 77.9606 Neighbor list builds = 0 Dangerous builds = 0 1624 -7200.24137128166 eV 2.33562190479326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02