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 -45.0815 0) to (31.875 45.0815 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44207 6.04705 4.97803 Created 659 atoms create_atoms CPU = 0.000560045 secs 659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44207 6.04705 4.97803 Created 659 atoms create_atoms CPU = 0.000420094 secs 659 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 15 atoms, new total = 1303 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) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5744.8919 0 -5744.8919 10000.973 83 0 -5780.153 0 -5780.153 -4974.806 Loop time of 2.76915 on 1 procs for 83 steps with 1303 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5744.89188898 -5780.14776003 -5780.15295518 Force two-norm initial, final = 47.8014 0.248116 Force max component initial, final = 13.5358 0.0752056 Final line search alpha, max atom move = 1 0.0752056 Iterations, force evaluations = 83 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7544 | 2.7544 | 2.7544 | 0.0 | 99.47 Neigh | 0.0036299 | 0.0036299 | 0.0036299 | 0.0 | 0.13 Comm | 0.0060368 | 0.0060368 | 0.0060368 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005123 | | | 0.18 Nlocal: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310 ave 5310 max 5310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50803 ave 50803 max 50803 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101606 ave 101606 max 101606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101606 Ave neighs/atom = 77.9785 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -5780.153 0 -5780.153 -4974.806 14306.577 86 0 -5780.2019 0 -5780.2019 -1572.2764 14280.88 Loop time of 0.0791769 on 1 procs for 3 steps with 1303 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5780.15295518 -5780.20039661 -5780.20188812 Force two-norm initial, final = 56.2628 0.279727 Force max component initial, final = 52.4101 0.0742116 Final line search alpha, max atom move = 0.000100621 7.46728e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078429 | 0.078429 | 0.078429 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005872 | | | 0.74 Nlocal: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5309 ave 5309 max 5309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50810 ave 50810 max 50810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101620 ave 101620 max 101620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101620 Ave neighs/atom = 77.9893 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) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5780.2019 0 -5780.2019 -1572.2764 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1303 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: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5309 ave 5309 max 5309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50816 ave 50816 max 50816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101632 ave 101632 max 101632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101632 Ave neighs/atom = 77.9985 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) = 11.96 | 11.96 | 11.96 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 -5780.2019 -5780.2019 31.814441 90.163029 4.9785419 -1572.2764 -1572.2764 -3.8843529 -4706.6265 -6.3184415 2.3045297 604.59812 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1303 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: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5309 ave 5309 max 5309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50816 ave 50816 max 50816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101632 ave 101632 max 101632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101632 Ave neighs/atom = 77.9985 Neighbor list builds = 0 Dangerous builds = 0 1303 -5780.20188812045 eV 2.30452971027818 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02