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_Wagner_2007_Ni__SM_168413969663_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 -41.0534 0) to (14.5133 41.0534 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97608 6.03675 4.97803 Created 274 atoms create_atoms CPU = 0.000259876 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97608 6.03675 4.97803 Created 274 atoms create_atoms CPU = 0.000133038 secs 274 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoSkJtZ/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoSkJtZ/Ni.meam with DATE: 2007-06-11 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 = 5 28 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 6 atoms, new total = 542 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 = 5 28 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) = 11.22 | 11.22 | 11.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2372.8678 0 -2372.8678 16932.003 16 0 -2400.3211 0 -2400.3211 3519.9143 Loop time of 0.09846 on 1 procs for 16 steps with 542 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2372.8678031 -2400.3211175 -2400.32111835 Force two-norm initial, final = 53.2177 1.85237 Force max component initial, final = 10.5194 0.510045 Final line search alpha, max atom move = 0.196526 0.100237 Iterations, force evaluations = 16 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097275 | 0.097275 | 0.097275 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004835 | | | 0.49 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21132 ave 21132 max 21132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42264 ave 42264 max 42264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42264 Ave neighs/atom = 77.9779 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.22 | 11.22 | 11.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -2400.3211 0 -2400.3211 3519.9143 5932.0409 19 0 -2400.3504 0 -2400.3504 1316.0265 5939.3453 Loop time of 0.0265558 on 1 procs for 3 steps with 542 atoms 113.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2400.32111835 -2400.34978316 -2400.35040415 Force two-norm initial, final = 13.697 0.808974 Force max component initial, final = 10.4205 0.564325 Final line search alpha, max atom move = 0.000385896 0.000217771 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025952 | 0.025952 | 0.025952 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004687 | | | 1.77 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21138 ave 21138 max 21138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42276 ave 42276 max 42276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42276 Ave neighs/atom = 78 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 = 5 28 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) = 10.09 | 10.09 | 10.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2400.3504 0 -2400.3504 1316.0265 Loop time of 1.90735e-06 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21130 ave 21130 max 21130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42260 ave 42260 max 42260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42260 Ave neighs/atom = 77.9705 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) = 10.09 | 10.09 | 10.09 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 -2400.3504 -2400.3504 14.524534 82.106843 4.9803173 1316.0265 1316.0265 60.348828 3735.4303 152.30025 2.3176865 324.68452 Loop time of 1.90735e-06 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21130 ave 21130 max 21130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42260 ave 42260 max 42260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42260 Ave neighs/atom = 77.9705 Neighbor list builds = 0 Dangerous builds = 0 542 -2400.35040415071 eV 2.31768649455806 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00