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 -39.3583 0) to (19.2798 39.3583 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14129 4.72258 5.74814 Created 612 atoms create_atoms CPU = 0.000264883 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14129 4.72258 5.74814 Created 612 atoms create_atoms CPU = 0.000133991 secs 612 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 = 7 27 3 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 48 atoms, new total = 1176 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 = 7 27 3 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) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5175.217 0 -5175.217 -2487.5884 48 0 -5206.4263 0 -5206.4263 -22735.414 Loop time of 1.36635 on 1 procs for 48 steps with 1176 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 = -5175.21701357 -5206.42147591 -5206.42625807 Force two-norm initial, final = 41.7949 0.222368 Force max component initial, final = 7.43186 0.0194152 Final line search alpha, max atom move = 1 0.0194152 Iterations, force evaluations = 48 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3611 | 1.3611 | 1.3611 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026257 | 0.0026257 | 0.0026257 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002667 | | | 0.20 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45132 ave 45132 max 45132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90264 ave 90264 max 90264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90264 Ave neighs/atom = 76.7551 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -5206.4263 0 -5206.4263 -22735.414 13085.433 55 0 -5207.2231 0 -5207.2231 -5396.4512 12960.317 Loop time of 0.154457 on 1 procs for 7 steps with 1176 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5206.42625807 -5207.22208713 -5207.22314542 Force two-norm initial, final = 230.892 0.491821 Force max component initial, final = 172.883 0.0576423 Final line search alpha, max atom move = 0.000166563 9.60106e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15315 | 0.15315 | 0.15315 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001056 | | | 0.68 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45588 ave 45588 max 45588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91176 ave 91176 max 91176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91176 Ave neighs/atom = 77.5306 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 = 7 27 3 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) = 11.14 | 11.14 | 11.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5207.2231 0 -5207.2231 -5396.4512 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4055 ave 4055 max 4055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 77.5714 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) = 11.14 | 11.14 | 11.14 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 -5207.2231 -5207.2231 19.166812 78.716633 8.5901204 -5396.4512 -5396.4512 1.2520603 -16185.067 -5.5385615 2.2843471 730.63077 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4055 ave 4055 max 4055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45612 ave 45612 max 45612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91224 ave 91224 max 91224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91224 Ave neighs/atom = 77.5714 Neighbor list builds = 0 Dangerous builds = 0 1176 -5207.22314542111 eV 2.28434714568194 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01