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 -37.2638 0) to (45.6348 37.2638 7.71369) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21541 4.79066 5.14246 Created 841 atoms create_atoms CPU = 0.00046587 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21541 4.79066 5.14246 Created 841 atoms create_atoms CPU = 0.000355005 secs 841 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 = 12 19 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 7 atoms, new total = 1675 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 = 12 19 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) = 7.915 | 7.915 | 7.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11350.941 0 -11350.941 4272.4881 26 0 -11439.257 0 -11439.257 10531.624 Loop time of 0.4112 on 1 procs for 26 steps with 1675 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11350.9412761 -11439.2463777 -11439.2568511 Force two-norm initial, final = 39.9652 2.084 Force max component initial, final = 8.82297 0.511958 Final line search alpha, max atom move = 0.00271576 0.00139036 Iterations, force evaluations = 26 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40279 | 0.40279 | 0.40279 | 0.0 | 97.95 Neigh | 0.0032871 | 0.0032871 | 0.0032871 | 0.0 | 0.80 Comm | 0.0030024 | 0.0030024 | 0.0030024 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002122 | | | 0.52 Nlocal: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135593 ave 135593 max 135593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135593 Ave neighs/atom = 80.951 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.915 | 7.915 | 7.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -11439.257 0 -11439.257 10531.624 26234.655 28 0 -11439.379 0 -11439.379 4408.9166 26289.128 Loop time of 0.025506 on 1 procs for 2 steps with 1675 atoms 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11439.2568511 -11439.3782707 -11439.3786976 Force two-norm initial, final = 168.989 2.58689 Force max component initial, final = 122.179 1.21064 Final line search alpha, max atom move = 0.000126524 0.000153175 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024843 | 0.024843 | 0.024843 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00051 | | | 2.00 Nlocal: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135780 ave 135780 max 135780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135780 Ave neighs/atom = 81.0627 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 = 12 19 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) = 7.546 | 7.546 | 7.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11439.379 0 -11439.379 4408.9166 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1675 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: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135193 ave 135193 max 135193 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 = 135193 Ave neighs/atom = 80.7122 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) = 7.546 | 7.546 | 7.546 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 -11439.379 -11439.379 45.683883 74.527606 7.7213991 4408.9166 4408.9166 7.9041757 13292.701 -73.855592 2.2609172 1534.3234 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1675 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: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135193 ave 135193 max 135193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270386 ave 270386 max 270386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270386 Ave neighs/atom = 161.424 Neighbor list builds = 0 Dangerous builds = 0 1675 -11439.3786976391 eV 2.26091720566124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00