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 -44.3394 0) to (6.27002 44.3394 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27002 5.91144 5.11945 Created 122 atoms create_atoms CPU = 0.000197887 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27002 5.91144 5.11945 Created 122 atoms create_atoms CPU = 9.58443e-05 secs 122 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXu0BNxi/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXu0BNxi/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 = 3 30 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 4 atoms, new total = 240 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 = 3 30 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) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -838.8233 0 -838.8233 11236.321 25 0 -845.15173 0 -845.15173 8950.6368 Loop time of 0.112359 on 1 procs for 25 steps with 240 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -838.823296455 -845.151393914 -845.151733494 Force two-norm initial, final = 14.4084 1.12009 Force max component initial, final = 4.89911 0.379003 Final line search alpha, max atom move = 0.239089 0.0906155 Iterations, force evaluations = 25 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1108 | 0.1108 | 0.1108 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005574 | | | 0.50 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2315 ave 2315 max 2315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 77.7667 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -845.15173 0 -845.15173 8950.6368 2846.508 30 0 -845.18798 0 -845.18798 4123.2734 2856.179 Loop time of 0.0197401 on 1 procs for 5 steps with 240 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -845.151733494 -845.187783655 -845.187977501 Force two-norm initial, final = 15.43 0.880135 Force max component initial, final = 10.9417 0.569428 Final line search alpha, max atom move = 0.00156883 0.000893337 Iterations, force evaluations = 5 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019129 | 0.019129 | 0.019129 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004599 | | | 2.33 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2420 ave 2420 max 2420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9272 ave 9272 max 9272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18544 ave 18544 max 18544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18544 Ave neighs/atom = 77.2667 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 = 3 30 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) = 9.447 | 9.447 | 9.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -845.18798 0 -845.18798 4123.2734 Loop time of 1.90735e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2406 ave 2406 max 2406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9272 ave 9272 max 9272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18544 ave 18544 max 18544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18544 Ave neighs/atom = 77.2667 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) = 9.447 | 9.447 | 9.447 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 -845.18798 -845.18798 6.2796867 88.678768 5.128942 4123.2734 4123.2734 205.60791 11844.199 320.01305 2.4062212 141.46647 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2406 ave 2406 max 2406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9272 ave 9272 max 9272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18544 ave 18544 max 18544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18544 Ave neighs/atom = 77.2667 Neighbor list builds = 0 Dangerous builds = 0 240 -845.18797750077 eV 2.40622124643792 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00