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 -40.7505 0) to (28.8124 40.7505 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59047 6.08163 4.97803 Created 538 atoms create_atoms CPU = 0.000328064 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59047 6.08163 4.97803 Created 538 atoms create_atoms CPU = 0.000228167 secs 538 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXP9Bh6y/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXP9Bh6y/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 = 10 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 8 atoms, new total = 1068 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 = 10 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) = 12.22 | 12.22 | 12.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4679.578 0 -4679.578 15475.628 26 0 -4733.9994 0 -4733.9994 1518.5095 Loop time of 0.304384 on 1 procs for 26 steps with 1068 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4679.57801633 -4733.99798262 -4733.99936509 Force two-norm initial, final = 65.501 0.858142 Force max component initial, final = 11.5058 0.160377 Final line search alpha, max atom move = 0.381547 0.0611912 Iterations, force evaluations = 26 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30179 | 0.30179 | 0.30179 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001208 | | | 0.40 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4581 ave 4581 max 4581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41598 ave 41598 max 41598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83196 ave 83196 max 83196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83196 Ave neighs/atom = 77.8989 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.22 | 12.22 | 12.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -4733.9994 0 -4733.9994 1518.5095 11689.617 28 0 -4734.0087 0 -4734.0087 -220.64521 11700.927 Loop time of 0.0274339 on 1 procs for 2 steps with 1068 atoms 109.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4733.99936509 -4734.00812004 -4734.00867764 Force two-norm initial, final = 23.5453 0.909251 Force max component initial, final = 20.5719 0.188778 Final line search alpha, max atom move = 0.000325461 6.14399e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026971 | 0.026971 | 0.026971 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003521 | | | 1.28 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4581 ave 4581 max 4581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41668 ave 41668 max 41668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83336 ave 83336 max 83336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83336 Ave neighs/atom = 78.03 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 = 10 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) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4734.0087 0 -4734.0087 -220.64521 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4581 ave 4581 max 4581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41656 ave 41656 max 41656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83312 ave 83312 max 83312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83312 Ave neighs/atom = 78.0075 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) = 11.1 | 11.1 | 11.1 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 -4734.0087 -4734.0087 28.836148 81.500932 4.9787515 -220.64521 -220.64521 -19.238148 -660.2554 17.557933 2.2615146 492.2842 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4581 ave 4581 max 4581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41656 ave 41656 max 41656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83312 ave 83312 max 83312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83312 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 1068 -4734.00867764251 eV 2.26151458137631 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00