LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Dec 2020 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -47.633617 0.0000000) to (58.334098 47.633617 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6667541 6.1238046 6.5735082 Created 1688 atoms create_atoms CPU = 0.002 seconds 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6667541 6.1238046 6.5735082 Created 1688 atoms create_atoms CPU = 0.001 seconds 1688 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 15 24 3 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 64 atoms, new total = 3312 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 15 24 3 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) = 8.651 | 8.651 | 8.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11143.09 0 -11143.09 -1035.2556 25 0 -11164.372 0 -11164.372 -5777.3579 Loop time of 0.49253 on 1 procs for 25 steps with 3312 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11143.0897935646 -11164.3634154763 -11164.3716238818 Force two-norm initial, final = 23.941045 0.19597286 Force max component initial, final = 5.1952969 0.019686953 Final line search alpha, max atom move = 1.0000000 0.019686953 Iterations, force evaluations = 25 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48034 | 0.48034 | 0.48034 | 0.0 | 97.53 Neigh | 0.0069451 | 0.0069451 | 0.0069451 | 0.0 | 1.41 Comm | 0.0023767 | 0.0023767 | 0.0023767 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002865 | | | 0.58 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9587.00 ave 9587 max 9587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229849.0 ave 229849 max 229849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229849 Ave neighs/atom = 69.398853 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.651 | 8.651 | 8.651 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -11164.372 0 -11164.372 -5777.3579 54796.713 30 0 -11164.886 0 -11164.886 -1520.8742 54483.644 Loop time of 0.116032 on 1 procs for 5 steps with 3312 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11164.3716238818 -11164.88392701 -11164.8864372409 Force two-norm initial, final = 240.56457 0.24437285 Force max component initial, final = 195.37598 0.082346763 Final line search alpha, max atom move = 8.7874018e-05 7.2361410e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11342 | 0.11342 | 0.11342 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004587 | 0.0004587 | 0.0004587 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002149 | | | 1.85 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9565.00 ave 9565 max 9565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230265.0 ave 230265 max 230265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230265 Ave neighs/atom = 69.524457 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 15 24 3 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) = 8.288 | 8.288 | 8.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11164.886 0 -11164.886 -1520.8742 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3312 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10334.0 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230311.0 ave 230311 max 230311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230311 Ave neighs/atom = 69.538345 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) = 8.288 | 8.288 | 8.288 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 -11164.886 -11164.886 58.233498 95.267234 9.8208642 -1520.8742 -1520.8742 -0.11510048 -4564.9193 2.4118594 2.6631952 1969.9734 Loop time of 2.39979e-06 on 1 procs for 0 steps with 3312 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10334.0 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230311.0 ave 230311 max 230311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460622.0 ave 460622 max 460622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460622 Ave neighs/atom = 139.07669 Neighbor list builds = 0 Dangerous builds = 0 3312 -11164.8864372409 eV 2.66319521418088 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00