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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -39.8365 0) to (9.95833 39.8365 3.1491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98333 3.98333 3.1491 Created 82 atoms create_atoms CPU = 0.000133038 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98333 3.98333 3.1491 Created 82 atoms create_atoms CPU = 2.40803e-05 secs 82 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 3 20 1 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 4 atoms, new total = 160 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 3 20 1 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) = 6.963 | 6.963 | 6.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1091.2978 0 -1091.2978 9988.7336 8 0 -1094.6066 0 -1094.6066 5048.7377 Loop time of 0.0119519 on 1 procs for 8 steps with 160 atoms 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1091.2977585 -1094.60661305 -1094.60662271 Force two-norm initial, final = 12.3009 2.03132 Force max component initial, final = 4.00328 0.815921 Final line search alpha, max atom move = 0.0619951 0.0505831 Iterations, force evaluations = 8 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011528 | 0.011528 | 0.011528 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001116 | | | 0.93 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3239 ave 3239 max 3239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13320 ave 13320 max 13320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13320 Ave neighs/atom = 83.25 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 : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8 0 -1094.6066 0 -1094.6066 5048.7377 2498.5249 10 0 -1094.6082 0 -1094.6082 6596.2884 2498.9202 Loop time of 0.0028708 on 1 procs for 2 steps with 160 atoms 348.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1094.60662271 -1094.60778983 -1094.60817116 Force two-norm initial, final = 4.53016 1.75336 Force max component initial, final = 3.46647 1.1614 Final line search alpha, max atom move = 0.00039979 0.000464314 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026412 | 0.0026412 | 0.0026412 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001593 | | | 5.55 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3239 ave 3239 max 3239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13160 Ave neighs/atom = 82.25 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 3 20 1 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) = 6.595 | 6.595 | 6.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1094.6082 0 -1094.6082 6596.2884 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3239 ave 3239 max 3239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13160 ave 13160 max 13160 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 = 13160 Ave neighs/atom = 82.25 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) = 6.595 | 6.595 | 6.595 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 -1094.6082 -1094.6082 9.9635378 79.672928 3.1479516 6596.2884 6596.2884 -745.01505 20086.317 447.56287 2.34887 81.223377 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3239 ave 3239 max 3239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26320 ave 26320 max 26320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26320 Ave neighs/atom = 164.5 Neighbor list builds = 0 Dangerous builds = 0 160 -1094.60817116251 eV 2.34886996608594 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00