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 -47.9688 0) to (23.9828 47.9688 3.1491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.13497 4.13497 3.1491 Created 234 atoms create_atoms CPU = 0.00016284 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.13497 4.13497 3.1491 Created 234 atoms create_atoms CPU = 4.91142e-05 secs 234 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 = 6 24 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 8 atoms, new total = 460 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 = 6 24 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) = 7.069 | 7.069 | 7.069 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3138.9305 0 -3138.9305 -6381.1515 18 0 -3147.0472 0 -3147.0472 -11947.614 Loop time of 0.049495 on 1 procs for 18 steps with 460 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3138.93051529 -3147.04420331 -3147.04724491 Force two-norm initial, final = 13.1551 0.176619 Force max component initial, final = 3.50036 0.027757 Final line search alpha, max atom move = 1 0.027757 Iterations, force evaluations = 18 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048273 | 0.048273 | 0.048273 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004046 | | | 0.82 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4910 ave 4910 max 4910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38004 ave 38004 max 38004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38004 Ave neighs/atom = 82.6174 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -3147.0472 0 -3147.0472 -11947.614 7245.6252 21 0 -3147.1258 0 -3147.1258 -2775.793 7223.1367 Loop time of 0.0090189 on 1 procs for 3 steps with 460 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3147.04724491 -3147.12574014 -3147.12582607 Force two-norm initial, final = 70.565 0.198821 Force max component initial, final = 54.5456 0.0326604 Final line search alpha, max atom move = 0.000782045 2.55419e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0085568 | 0.0085568 | 0.0085568 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003312 | | | 3.67 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4946 ave 4946 max 4946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 79.7217 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 = 6 24 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) = 6.701 | 6.701 | 6.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3147.1258 0 -3147.1258 -2775.793 Loop time of 1.19209e-06 on 1 procs for 0 steps with 460 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 | | 1.192e-06 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4946 ave 4946 max 4946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36948 ave 36948 max 36948 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 = 36948 Ave neighs/atom = 80.3217 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) = 6.701 | 6.701 | 6.701 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 -3147.1258 -3147.1258 23.951711 95.937624 3.143405 -2775.793 -2775.793 -7.2350579 -8319.4333 -0.71062596 2.3566759 269.49141 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4946 ave 4946 max 4946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36948 ave 36948 max 36948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73896 ave 73896 max 73896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73896 Ave neighs/atom = 160.643 Neighbor list builds = 0 Dangerous builds = 0 460 -3147.12582606959 eV 2.35667588556675 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00