LAMMPS (23 Jun 2022) 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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1820496 4.1820496 4.1820496 Created orthogonal box = (0 -67.950263 0) to (13.870289 67.950263 10.243888) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.304677 6.1772966 6.8292584 Created 528 atoms using lattice units in orthogonal box = (0 -67.950263 0) to (13.870289 67.950263 10.243888) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.304677 6.1772966 6.8292584 Created 530 atoms using lattice units in orthogonal box = (0 -67.950263 0) to (13.870289 67.950263 10.243888) create_atoms CPU = 0.000 seconds 530 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 = 4 34 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 bin: standard Deleted 2 atoms, new total = 1056 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_985135773293_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:187) 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 = 4 34 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.357 | 7.357 | 7.357 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3927.0474 0 -3927.0474 25454.007 73 0 -4114.2041 0 -4114.2041 1176.0201 Loop time of 0.467997 on 1 procs for 73 steps with 1056 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3927.04741680531 -4114.20047014008 -4114.20405565498 Force two-norm initial, final = 213.38059 0.1714959 Force max component initial, final = 52.216668 0.043866976 Final line search alpha, max atom move = 1 0.043866976 Iterations, force evaluations = 73 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46109 | 0.46109 | 0.46109 | 0.0 | 98.52 Neigh | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 0.41 Comm | 0.0028356 | 0.0028356 | 0.0028356 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002129 | | | 0.45 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5793 ave 5793 max 5793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70108 ave 70108 max 70108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70108 Ave neighs/atom = 66.390152 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.357 | 7.357 | 7.357 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -4114.2041 0 -4114.2041 1176.0201 19309.519 80 0 -4114.331 0 -4114.331 -28.718654 19370.058 Loop time of 0.0311157 on 1 procs for 7 steps with 1056 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4114.20405565498 -4114.33066596086 -4114.3310127781 Force two-norm initial, final = 41.040634 0.67309 Force max component initial, final = 41.024566 0.40070886 Final line search alpha, max atom move = 0.00075769526 0.00030361521 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030214 | 0.030214 | 0.030214 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017672 | 0.00017672 | 0.00017672 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007249 | | | 2.33 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5811 ave 5811 max 5811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70214 ave 70214 max 70214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70214 Ave neighs/atom = 66.49053 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) 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 = 4 34 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 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) = 6.988 | 6.988 | 6.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4114.331 0 -4114.331 -28.718654 Loop time of 4.51e-07 on 1 procs for 0 steps with 1056 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70196 ave 70196 max 70196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70196 Ave neighs/atom = 66.473485 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.988 | 6.988 | 6.988 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 -4114.331 -4114.331 13.841295 136.75473 10.233209 -28.718654 -28.718654 -33.074981 -29.396399 -23.684582 2.7115708 568.2903 Loop time of 6.32e-07 on 1 procs for 0 steps with 1056 atoms 158.2% 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 | | 6.32e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70196 ave 70196 max 70196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140392 ave 140392 max 140392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140392 Ave neighs/atom = 132.94697 Neighbor list builds = 0 Dangerous builds = 0 1056 -4114.3310127781 eV 2.71157078986013 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00