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 -48.309248 0.0000000) to (17.078475 48.309248 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6928251 6.7090587 5.6928251 Created 292 atoms create_atoms CPU = 0.000 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6928251 6.7090587 5.6928251 Created 292 atoms create_atoms CPU = 0.000 seconds 292 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 = 5 24 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 16 atoms, new total = 568 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 = 5 24 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) = 7.159 | 7.159 | 7.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1911.8473 0 -1911.8473 -1218.2798 24 0 -1914.7264 0 -1914.7264 -4131.3221 Loop time of 0.0891083 on 1 procs for 24 steps with 568 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1911.84732371779 -1914.72477712632 -1914.726429095 Force two-norm initial, final = 4.9387487 0.091271141 Force max component initial, final = 0.77175926 0.015228851 Final line search alpha, max atom move = 1.0000000 0.015228851 Iterations, force evaluations = 24 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087377 | 0.087377 | 0.087377 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010957 | 0.0010957 | 0.0010957 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006352 | | | 0.71 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672.00 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39256.0 ave 39256 max 39256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39256 Ave neighs/atom = 69.112676 Neighbor list builds = 0 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.159 | 7.159 | 7.159 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -1914.7264 0 -1914.7264 -4131.3221 9393.7112 27 0 -1914.7587 0 -1914.7587 -1536.5682 9361.1095 Loop time of 0.0143643 on 1 procs for 3 steps with 568 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 = -1914.726429095 -1914.75868886709 -1914.75871043329 Force two-norm initial, final = 25.392334 0.12053324 Force max component initial, final = 19.118991 0.049047412 Final line search alpha, max atom move = 0.0035742099 0.00017530575 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013695 | 0.013695 | 0.013695 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001521 | 0.0001521 | 0.0001521 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005168 | | | 3.60 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672.00 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39456.0 ave 39456 max 39456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39456 Ave neighs/atom = 69.464789 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 = 5 24 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) = 6.791 | 6.791 | 6.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1914.7587 0 -1914.7587 -1536.5682 Loop time of 2.0999e-06 on 1 procs for 0 steps with 568 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672.00 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39472.0 ave 39472 max 39472 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 = 39472 Ave neighs/atom = 69.492958 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) = 6.791 | 6.791 | 6.791 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 -1914.7587 -1914.7587 17.052349 96.618496 5.6817595 -1536.5682 -1536.5682 0.35840612 -4618.4413 8.3782658 2.6725416 527.52975 Loop time of 2.00002e-06 on 1 procs for 0 steps with 568 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672.00 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39472.0 ave 39472 max 39472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78944.0 ave 78944 max 78944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78944 Ave neighs/atom = 138.98592 Neighbor list builds = 0 Dangerous builds = 0 568 -1914.75871043329 eV 2.67254157630188 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00