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 -53.1544 0) to (37.5833 53.1544 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93421 5.12859 4.97803 Created 916 atoms create_atoms CPU = 0.00043416 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93421 5.12859 4.97803 Created 916 atoms create_atoms CPU = 0.000323057 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJVNMfr/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJVNMfr/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 = 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 32 atoms, new total = 1800 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) = 14.1 | 14.1 | 14.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7951.4506 0 -7951.4506 -1953.196 48 0 -7984.8798 0 -7984.8798 -15849.107 Loop time of 1.14426 on 1 procs for 48 steps with 1800 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7951.45055163 -7984.87352814 -7984.87977752 Force two-norm initial, final = 38.9965 0.681519 Force max component initial, final = 8.63149 0.154206 Final line search alpha, max atom move = 0.897416 0.138387 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052366 | 0.0052366 | 0.0052366 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004118 | | | 0.36 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7377 ave 7377 max 7377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69580 ave 69580 max 69580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139160 ave 139160 max 139160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139160 Ave neighs/atom = 77.3111 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) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -7984.8798 0 -7984.8798 -15849.107 19889.396 52 0 -7985.3929 0 -7985.3929 -4670.1198 19762.914 Loop time of 0.0768969 on 1 procs for 4 steps with 1800 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7984.87977752 -7985.38827896 -7985.39294123 Force two-norm initial, final = 226.813 1.93315 Force max component initial, final = 164.298 1.41415 Final line search alpha, max atom move = 5.64541e-05 7.98344e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075573 | 0.075573 | 0.075573 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001037 | | | 1.35 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7419 ave 7419 max 7419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70000 ave 70000 max 70000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140000 ave 140000 max 140000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140000 Ave neighs/atom = 77.7778 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) = 12.99 | 12.99 | 12.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7985.3929 0 -7985.3929 -4670.1198 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7426 ave 7426 max 7426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70012 ave 70012 max 70012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140024 ave 140024 max 140024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140024 Ave neighs/atom = 77.7911 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) = 12.99 | 12.99 | 12.99 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 -7985.3929 -7985.3929 37.469929 106.30871 4.9613431 -4670.1198 -4670.1198 114.29882 -14042.783 -81.875496 2.3105799 701.26198 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7426 ave 7426 max 7426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70012 ave 70012 max 70012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140024 ave 140024 max 140024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140024 Ave neighs/atom = 77.7911 Neighbor list builds = 0 Dangerous builds = 0 1800 -7985.392941226 eV 2.31057994961158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01