LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -64.908192 0.0000000) to (32.454096 64.908192 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4936441 4.4936441 4.0254352 Created 520 atoms using lattice units in orthogonal box = (0.0000000 -64.908192 0.0000000) to (32.454096 64.908192 4.0254352) create_atoms CPU = 0.001 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4936441 4.4936441 4.0254352 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -64.908192 0.0000000) to (32.454096 64.908192 4.0254352) create_atoms CPU = 0.001 seconds 522 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 = 8 32 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 bin: standard Deleted 2 atoms, new total = 1040 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_113843830602_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 8 32 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3339.1361 0 -3339.1361 19792.139 78 0 -3508.4371 0 -3508.4371 3917.8646 Loop time of 1.15242 on 1 procs for 78 steps with 1040 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3339.13611207826 -3508.43425970139 -3508.43708068699 Force two-norm initial, final = 263.66919 0.13081495 Force max component initial, final = 86.746457 0.024434801 Final line search alpha, max atom move = 1.0000000 0.024434801 Iterations, force evaluations = 78 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 97.89 Neigh | 0.004366 | 0.004366 | 0.004366 | 0.0 | 0.38 Comm | 0.011963 | 0.011963 | 0.011963 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008041 | | | 0.70 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8614.00 ave 8614 max 8614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408.0 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 69.623077 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3508.4371 0 -3508.4371 3917.8646 16959.454 84 0 -3508.5951 0 -3508.5951 -21.541166 17045.333 Loop time of 0.0635192 on 1 procs for 6 steps with 1040 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 = -3508.43708068699 -3508.5950360896 -3508.59514104981 Force two-norm initial, final = 76.056770 0.80219622 Force max component initial, final = 61.541745 0.65584673 Final line search alpha, max atom move = 0.00056972840 0.00037365451 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060801 | 0.060801 | 0.060801 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052491 | 0.00052491 | 0.00052491 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002194 | | | 3.45 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661.00 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72520.0 ave 72520 max 72520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72520 Ave neighs/atom = 69.730769 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 = 8 32 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 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) = 6.953 | 6.953 | 6.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3508.5951 0 -3508.5951 -21.541166 Loop time of 2.014e-06 on 1 procs for 0 steps with 1040 atoms 149.0% 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 | | 2.014e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651.00 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72478.0 ave 72478 max 72478 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 = 72478 Ave neighs/atom = 69.690385 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) = 6.953 | 6.953 | 6.953 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 -3508.5951 -3508.5951 32.47214 130.47698 4.0230985 -21.541166 -21.541166 -30.290664 27.277712 -61.610545 2.5310877 359.39506 Loop time of 2.155e-06 on 1 procs for 0 steps with 1040 atoms 232.0% 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 | | 2.155e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651.00 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72478.0 ave 72478 max 72478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144956.0 ave 144956 max 144956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144956 Ave neighs/atom = 139.38077 Neighbor list builds = 0 Dangerous builds = 0 1040 -3508.59514104981 eV 2.53108772411261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01