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 -36.1836 0) to (25.5834 36.1836 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.87627 4.93369 4.4535 Created 266 atoms create_atoms CPU = 0.000267982 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.87627 4.93369 4.4535 Created 266 atoms create_atoms CPU = 0.000129938 secs 266 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 = 7 18 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 = 524 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 = 7 18 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) = 7.094 | 7.094 | 7.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3556.386 0 -3556.386 2363.8395 31 0 -3579.2359 0 -3579.2359 -3925.6085 Loop time of 0.154494 on 1 procs for 31 steps with 524 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.38599018 -3579.23293222 -3579.23585741 Force two-norm initial, final = 27.2143 0.371944 Force max component initial, final = 7.3279 0.116279 Final line search alpha, max atom move = 0.643187 0.0747892 Iterations, force evaluations = 31 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15089 | 0.15089 | 0.15089 | 0.0 | 97.67 Neigh | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.60 Comm | 0.0016687 | 0.0016687 | 0.0016687 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001003 | | | 0.65 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4223 ave 4223 max 4223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41268 ave 41268 max 41268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41268 Ave neighs/atom = 78.7557 Neighbor list builds = 1 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3579.2359 0 -3579.2359 -3925.6085 8245.1981 32 0 -3579.2368 0 -3579.2368 -2038.2575 8242.3923 Loop time of 0.00731492 on 1 procs for 1 steps with 524 atoms 136.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3579.23585741 -3579.23585741 -3579.23681075 Force two-norm initial, final = 9.96623 11.6195 Force max component initial, final = 8.07921 11.4279 Final line search alpha, max atom move = 0.000123774 0.00141448 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0070598 | 0.0070598 | 0.0070598 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001829 | | | 2.50 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4223 ave 4223 max 4223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41430 ave 41430 max 41430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41430 Ave neighs/atom = 79.0649 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 = 7 18 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) = 6.726 | 6.726 | 6.726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3579.2368 0 -3579.2368 -2038.2575 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4223 ave 4223 max 4223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41480 ave 41480 max 41480 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 = 41480 Ave neighs/atom = 79.1603 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) = 6.726 | 6.726 | 6.726 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 -3579.2368 -3579.2368 25.579763 72.367108 4.4526192 -2038.2575 -2038.2575 2221.0677 -8375.5574 39.717242 2.3638481 480.41813 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4223 ave 4223 max 4223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41480 ave 41480 max 41480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82960 ave 82960 max 82960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82960 Ave neighs/atom = 158.321 Neighbor list builds = 0 Dangerous builds = 0 524 -3579.23681074707 eV 2.36384811888866 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00