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_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -46.0151 0) to (10.845 46.0151 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.025 5.11238 5.11238 Created 218 atoms create_atoms CPU = 0.000329018 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.025 5.11238 5.11238 Created 218 atoms create_atoms CPU = 0.000183105 secs 218 atoms in group lower Displacing atoms ... 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 3 23 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 8 atoms, new total = 428 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.141 | 7.141 | 7.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1504.0691 0 -1504.0691 2096.6417 43 0 -1510.2824 0 -1510.2824 -8071.7453 Loop time of 0.23581 on 1 procs for 43 steps with 428 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1504.06910429 -1510.28120325 -1510.28235564 Force two-norm initial, final = 14.1513 0.0974976 Force max component initial, final = 4.33756 0.0140191 Final line search alpha, max atom move = 1 0.0140191 Iterations, force evaluations = 43 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23203 | 0.23203 | 0.23203 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025675 | 0.0025675 | 0.0025675 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001215 | | | 0.52 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4596 ave 4596 max 4596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42248 ave 42248 max 42248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42248 Ave neighs/atom = 98.7103 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.141 | 7.141 | 7.141 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1510.2824 0 -1510.2824 -8071.7453 5102.4978 47 0 -1510.3349 0 -1510.3349 -1776.4406 5079.13 Loop time of 0.014066 on 1 procs for 4 steps with 428 atoms 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1510.28235564 -1510.33473763 -1510.33493994 Force two-norm initial, final = 31.4038 0.111906 Force max component initial, final = 24.9745 0.0246125 Final line search alpha, max atom move = 0.000844396 2.07827e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013541 | 0.013541 | 0.013541 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003784 | | | 2.69 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42100 ave 42100 max 42100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42100 Ave neighs/atom = 98.3645 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 3 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 6.773 | 6.773 | 6.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1510.3349 0 -1510.3349 -1776.4406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4652 ave 4652 max 4652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42160 ave 42160 max 42160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42160 Ave neighs/atom = 98.5047 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) = 6.773 | 6.773 | 6.773 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 -1510.3349 -1510.3349 10.827549 92.03011 5.0971712 -1776.4406 -1776.4406 -2.6470146 -5328.2747 1.6000132 2.400671 179.26651 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4652 ave 4652 max 4652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42160 ave 42160 max 42160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84320 ave 84320 max 84320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84320 Ave neighs/atom = 197.009 Neighbor list builds = 0 Dangerous builds = 0 428 -1510.33493994449 eV 2.40067104607763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00