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_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -52.7116 0) to (26.354 52.7116 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47521 4.47521 3.62 Created 426 atoms create_atoms CPU = 0.000252962 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47521 4.47521 3.62 Created 426 atoms create_atoms CPU = 0.000120163 secs 426 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCujb4b/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCujb4b/Cu.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 = 9 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 12 atoms, new total = 840 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 = 9 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) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2943.0191 0 -2943.0191 2716.8709 11 0 -2957.6882 0 -2957.6882 -3316.9569 Loop time of 0.106284 on 1 procs for 11 steps with 840 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2943.01907286 -2957.68784555 -2957.68822265 Force two-norm initial, final = 38.3219 2.28714 Force max component initial, final = 12.9557 0.841387 Final line search alpha, max atom move = 0.106851 0.0899032 Iterations, force evaluations = 11 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10526 | 0.10526 | 0.10526 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004203 | | | 0.40 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5270 ave 5270 max 5270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64856 ave 64856 max 64856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64856 Ave neighs/atom = 77.2095 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -2957.6882 0 -2957.6882 -3316.9569 10057.531 17 0 -2957.7713 0 -2957.7713 874.3222 10026.666 Loop time of 0.0515091 on 1 procs for 6 steps with 840 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2957.68822265 -2957.76926886 -2957.77133685 Force two-norm initial, final = 38.5637 1.79475 Force max component initial, final = 30.5755 1.34593 Final line search alpha, max atom move = 0.000404078 0.00054386 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050388 | 0.050388 | 0.050388 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008628 | | | 1.68 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5275 ave 5275 max 5275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32458 ave 32458 max 32458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64916 ave 64916 max 64916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64916 Ave neighs/atom = 77.281 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 = 9 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) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2957.7713 0 -2957.7713 874.3222 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5275 ave 5275 max 5275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32458 ave 32458 max 32458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64916 ave 64916 max 64916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64916 Ave neighs/atom = 77.281 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) = 10.57 | 10.57 | 10.57 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 -2957.7713 -2957.7713 26.344183 105.42323 3.6102352 874.3222 874.3222 101.9975 2306.4815 214.48764 2.2778863 466.51395 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5275 ave 5275 max 5275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32458 ave 32458 max 32458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64916 ave 64916 max 64916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64916 Ave neighs/atom = 77.281 Neighbor list builds = 0 Dangerous builds = 0 840 -2957.77133684903 eV 2.27788634339691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00