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 -63.7534 0) to (22.539 63.7534 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04705 5.44207 4.97803 Created 658 atoms create_atoms CPU = 0.000618219 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04705 5.44207 4.97803 Created 658 atoms create_atoms CPU = 0.000469923 secs 658 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXliJSMx/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXliJSMx/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 = 8 43 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 20 atoms, new total = 1296 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 = 8 43 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) = 13.21 | 13.21 | 13.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5729.7635 0 -5729.7635 -2071.5557 39 0 -5751.3204 0 -5751.3204 -15034.557 Loop time of 0.72607 on 1 procs for 39 steps with 1296 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5729.76347044 -5751.31910111 -5751.32035927 Force two-norm initial, final = 35.4377 1.6481 Force max component initial, final = 10.2982 0.485822 Final line search alpha, max atom move = 0.195347 0.0949039 Iterations, force evaluations = 39 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72023 | 0.72023 | 0.72023 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032177 | 0.0032177 | 0.0032177 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00262 | | | 0.36 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737 ave 5737 max 5737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50092 ave 50092 max 50092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100184 ave 100184 max 100184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100184 Ave neighs/atom = 77.3025 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -5751.3204 0 -5751.3204 -15034.557 14306.25 43 0 -5751.6323 0 -5751.6323 -4868.2461 14223.724 Loop time of 0.0465262 on 1 procs for 4 steps with 1296 atoms 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5751.32035927 -5751.63204224 -5751.63231852 Force two-norm initial, final = 152.091 2.78157 Force max component initial, final = 109.991 1.57351 Final line search alpha, max atom move = 0.00103327 0.00162586 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045643 | 0.045643 | 0.045643 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006938 | | | 1.49 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50432 ave 50432 max 50432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100864 ave 100864 max 100864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100864 Ave neighs/atom = 77.8272 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 = 8 43 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) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5751.6323 0 -5751.6323 -4868.2461 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50440 ave 50440 max 50440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100880 ave 100880 max 100880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100880 Ave neighs/atom = 77.8395 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) = 12.09 | 12.09 | 12.09 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 -5751.6323 -5751.6323 22.475656 127.50686 4.9632639 -4868.2461 -4868.2461 -171.38856 -14610.066 176.71641 2.2676718 349.0819 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50440 ave 50440 max 50440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100880 ave 100880 max 100880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100880 Ave neighs/atom = 77.8395 Neighbor list builds = 0 Dangerous builds = 0 1296 -5751.63231851859 eV 2.26767179665988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00