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 -57.498740 0.0000000) to (40.654903 57.498740 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3772397 5.0730631 5.6928251 Created 823 atoms create_atoms CPU = 0.001 seconds 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3772397 5.0730631 5.6928251 Created 823 atoms create_atoms CPU = 0.001 seconds 823 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 = 10 29 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 22 atoms, new total = 1624 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 = 10 29 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) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5430.7829 0 -5430.7829 9059.8038 54 0 -5477.0629 0 -5477.0629 430.58811 Loop time of 1.56951 on 1 procs for 54 steps with 1624 atoms 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5430.78289669771 -5477.05776375391 -5477.06294163792 Force two-norm initial, final = 42.600397 0.18146036 Force max component initial, final = 6.2222899 0.025080390 Final line search alpha, max atom move = 1.0000000 0.025080390 Iterations, force evaluations = 54 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 97.82 Neigh | 0.0032534 | 0.0032534 | 0.0032534 | 0.0 | 0.21 Comm | 0.0064691 | 0.0064691 | 0.0064691 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02449 | | | 1.56 Nlocal: 1624.00 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824.00 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113227.0 ave 113227 max 113227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113227 Ave neighs/atom = 69.721059 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -5477.0629 0 -5477.0629 430.58811 26615.161 56 0 -5477.0742 0 -5477.0742 -117.19888 26634.352 Loop time of 0.0578598 on 1 procs for 2 steps with 1624 atoms 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5477.06294163792 -5477.07266679386 -5477.07420535775 Force two-norm initial, final = 20.161802 0.20889845 Force max component initial, final = 20.160455 0.086394633 Final line search alpha, max atom move = 0.00013645091 1.1788627e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036596 | 0.036596 | 0.036596 | 0.0 | 63.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003018 | 0.0003018 | 0.0003018 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02096 | | | 36.23 Nlocal: 1624.00 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8808.00 ave 8808 max 8808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113250.0 ave 113250 max 113250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113250 Ave neighs/atom = 69.735222 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 = 10 29 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) = 7.534 | 7.534 | 7.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5477.0742 0 -5477.0742 -117.19888 Loop time of 2.19978e-06 on 1 procs for 0 steps with 1624 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: 1624.00 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8784.00 ave 8784 max 8784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113248.0 ave 113248 max 113248 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 = 113248 Ave neighs/atom = 69.733990 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) = 7.534 | 7.534 | 7.534 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 -5477.0742 -5477.0742 40.700724 114.99748 5.6905164 -117.19888 -117.19888 -2.7257186 -343.67601 -5.1949195 2.6652756 843.59023 Loop time of 2.80002e-06 on 1 procs for 0 steps with 1624 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 1624.00 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8784.00 ave 8784 max 8784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113248.0 ave 113248 max 113248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226496.0 ave 226496 max 226496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226496 Ave neighs/atom = 139.46798 Neighbor list builds = 0 Dangerous builds = 0 1624 -5477.07420535775 eV 2.66527556107674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01