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 -53.1754 0) to (37.5982 53.1754 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93655 6.06346 4.98 Created 915 atoms create_atoms CPU = 0.000482082 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93655 6.06346 4.98 Created 915 atoms create_atoms CPU = 0.000400066 secs 915 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 = 13 36 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 15 atoms, new total = 1815 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 = 13 36 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) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8004.1103 0 -8004.1103 8758.7803 42 0 -8055.8766 0 -8055.8766 -3213.7826 Loop time of 1.65153 on 1 procs for 42 steps with 1815 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8004.11028756 -8055.87003973 -8055.87658931 Force two-norm initial, final = 63.9675 0.311129 Force max component initial, final = 18.7087 0.0897937 Final line search alpha, max atom move = 1 0.0897937 Iterations, force evaluations = 42 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6406 | 1.6406 | 1.6406 | 0.0 | 99.34 Neigh | 0.0036781 | 0.0036781 | 0.0036781 | 0.0 | 0.22 Comm | 0.0040121 | 0.0040121 | 0.0040121 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003252 | | | 0.20 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7496 ave 7496 max 7496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70747 ave 70747 max 70747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141494 ave 141494 max 141494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141494 Ave neighs/atom = 77.9581 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -8055.8766 0 -8055.8766 -3213.7826 19912.997 44 0 -8055.8852 0 -8055.8852 -1780.0413 19897.613 Loop time of 0.135415 on 1 procs for 2 steps with 1815 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8055.87658931 -8055.88516458 -8055.88520714 Force two-norm initial, final = 31.1552 0.322759 Force max component initial, final = 23.5405 0.0895686 Final line search alpha, max atom move = 0.000945522 8.46891e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13437 | 0.13437 | 0.13437 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008032 | | | 0.59 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7496 ave 7496 max 7496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70704 ave 70704 max 70704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141408 ave 141408 max 141408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141408 Ave neighs/atom = 77.9107 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 = 13 36 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8055.8852 0 -8055.8852 -1780.0413 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1815 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: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7496 ave 7496 max 7496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70711 ave 70711 max 70711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141422 ave 141422 max 141422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141422 Ave neighs/atom = 77.9185 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) = 13 | 13 | 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 -8055.8852 -8055.8852 37.58615 106.35074 4.9777447 -1780.0413 -1780.0413 -6.6900832 -5333.5193 0.085529577 2.2998608 635.37563 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1815 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: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7496 ave 7496 max 7496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70711 ave 70711 max 70711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141422 ave 141422 max 141422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141422 Ave neighs/atom = 77.9185 Neighbor list builds = 0 Dangerous builds = 0 1815 -8055.88520713717 eV 2.29986081016087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01