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 -56.7843 0) to (28.3904 56.7843 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80452 4.80452 3.52139 Created 522 atoms create_atoms CPU = 0.000218153 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80452 4.80452 3.52139 Created 522 atoms create_atoms CPU = 0.000108004 secs 522 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 = 10 38 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 14 atoms, new total = 1030 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 = 10 38 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) = 12.1 | 12.1 | 12.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4537.4541 0 -4537.4541 6346.5983 72 0 -4567.842 0 -4567.842 -8309.7454 Loop time of 1.82998 on 1 procs for 72 steps with 1030 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4537.45410193 -4567.83805827 -4567.84197208 Force two-norm initial, final = 54.6566 0.224585 Force max component initial, final = 10.0473 0.0502449 Final line search alpha, max atom move = 1 0.0502449 Iterations, force evaluations = 72 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8186 | 1.8186 | 1.8186 | 0.0 | 99.38 Neigh | 0.0020261 | 0.0020261 | 0.0020261 | 0.0 | 0.11 Comm | 0.0055585 | 0.0055585 | 0.0055585 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003832 | | | 0.21 Nlocal: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6234 ave 6234 max 6234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40014 ave 40014 max 40014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80028 ave 80028 max 80028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80028 Ave neighs/atom = 77.6971 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -4567.842 0 -4567.842 -8309.7454 11353.854 75 0 -4567.9532 0 -4567.9532 -1138.8432 11309.517 Loop time of 0.0789671 on 1 procs for 3 steps with 1030 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4567.84197208 -4567.95123131 -4567.95318135 Force two-norm initial, final = 81.1519 1.88379 Force max component initial, final = 59.3872 1.58424 Final line search alpha, max atom move = 0.000187903 0.000297684 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078166 | 0.078166 | 0.078166 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006158 | | | 0.78 Nlocal: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40004 ave 40004 max 40004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80008 ave 80008 max 80008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80008 Ave neighs/atom = 77.6777 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 = 10 38 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) = 10.98 | 10.98 | 10.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4567.9532 0 -4567.9532 -1138.8432 Loop time of 0 on 1 procs for 0 steps with 1030 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 | | 0 | | | 0.00 Nlocal: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40004 ave 40004 max 40004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80008 ave 80008 max 80008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80008 Ave neighs/atom = 77.6777 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) = 10.98 | 10.98 | 10.98 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 -4567.9532 -4567.9532 28.351301 113.56851 3.5124741 -1138.8432 -1138.8432 224.1249 -3779.8655 139.21103 2.2425732 445.63644 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1030 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: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40004 ave 40004 max 40004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80008 ave 80008 max 80008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80008 Ave neighs/atom = 77.6777 Neighbor list builds = 0 Dangerous builds = 0 1030 -4567.95318134809 eV 2.24257318061086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01