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 -75.951760 0.0000000) to (37.975880 75.951760 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5470386 5.5470386 4.0254352 Created 711 atoms using lattice units in orthogonal box = (0.0000000 -75.951760 0.0000000) to (37.975880 75.951760 4.0254352) create_atoms CPU = 0.001 seconds 711 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5470386 5.5470386 4.0254352 Created 713 atoms using lattice units in orthogonal box = (0.0000000 -75.951760 0.0000000) to (37.975880 75.951760 4.0254352) create_atoms CPU = 0.001 seconds 713 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 38 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 0 atoms, new total = 1424 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 = 10 38 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) = 7.834 | 7.834 | 7.834 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4704.9074 0 -4704.9074 13479.903 69 0 -4804.9074 0 -4804.9074 3581.6702 Loop time of 1.35516 on 1 procs for 69 steps with 1424 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4704.90741771883 -4804.9028627147 -4804.90740794729 Force two-norm initial, final = 89.988025 0.16947464 Force max component initial, final = 13.783511 0.038187625 Final line search alpha, max atom move = 1.0000000 0.038187625 Iterations, force evaluations = 69 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 98.17 Neigh | 0.0049245 | 0.0049245 | 0.0049245 | 0.0 | 0.36 Comm | 0.011213 | 0.011213 | 0.011213 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008634 | | | 0.64 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9889.00 ave 9889 max 9889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99292.0 ave 99292 max 99292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99292 Ave neighs/atom = 69.727528 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.842 | 7.842 | 7.842 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -4804.9074 0 -4804.9074 3581.6702 23221.406 76 0 -4805.1762 0 -4805.1762 34.47097 23326.96 Loop time of 0.102512 on 1 procs for 7 steps with 1424 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 = -4804.90740794729 -4805.17607041154 -4805.17623358515 Force two-norm initial, final = 106.22741 1.4650884 Force max component initial, final = 97.700833 1.3942731 Final line search alpha, max atom move = 0.00035460826 0.00049442077 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098381 | 0.098381 | 0.098381 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077188 | 0.00077188 | 0.00077188 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003359 | | | 3.28 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978.0 ave 10978 max 10978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99292.0 ave 99292 max 99292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99292 Ave neighs/atom = 69.727528 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 38 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) = 7.474 | 7.474 | 7.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4805.1762 0 -4805.1762 34.47097 Loop time of 1.807e-06 on 1 procs for 0 steps with 1424 atoms 166.0% 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 | | 1.807e-06 | | |100.00 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978.0 ave 10978 max 10978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99253.0 ave 99253 max 99253 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 = 99253 Ave neighs/atom = 69.700140 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) = 7.474 | 7.474 | 7.474 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 -4805.1762 -4805.1762 37.94553 152.80888 4.0229896 34.47097 34.47097 95.686981 22.173932 -14.448002 2.5440876 598.35592 Loop time of 2.053e-06 on 1 procs for 0 steps with 1424 atoms 194.8% 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 | | 2.053e-06 | | |100.00 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978.0 ave 10978 max 10978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99253.0 ave 99253 max 99253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198506.0 ave 198506 max 198506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198506 Ave neighs/atom = 139.40028 Neighbor list builds = 0 Dangerous builds = 0 1424 -4805.17623358515 eV 2.54408759588891 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01