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 -41.055571 0.0000000) to (35.551681 41.055571 6.9722583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3810710 6.3156224 6.9722583 Created 628 atoms create_atoms CPU = 0.001 seconds 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3810710 6.3156224 6.9722583 Created 628 atoms create_atoms CPU = 0.001 seconds 628 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 = 9 21 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 23 atoms, new total = 1233 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 = 9 21 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) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4121.438 0 -4121.438 5772.4229 85 0 -4152.0949 0 -4152.0949 -1933.2429 Loop time of 0.746511 on 1 procs for 85 steps with 1233 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 = -4121.43801126553 -4152.09101463799 -4152.09491895327 Force two-norm initial, final = 38.157329 0.15337016 Force max component initial, final = 8.0102068 0.049140672 Final line search alpha, max atom move = 1.0000000 0.049140672 Iterations, force evaluations = 85 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72654 | 0.72654 | 0.72654 | 0.0 | 97.32 Neigh | 0.009265 | 0.009265 | 0.009265 | 0.0 | 1.24 Comm | 0.0061487 | 0.0061487 | 0.0061487 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004556 | | | 0.61 Nlocal: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939.00 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85492.0 ave 85492 max 85492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85492 Ave neighs/atom = 69.336577 Neighbor list builds = 4 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -4152.0949 0 -4152.0949 -1933.2429 20353.341 88 0 -4152.1405 0 -4152.1405 -221.78198 20306.56 Loop time of 0.0179813 on 1 procs for 3 steps with 1233 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4152.09491895328 -4152.13846452282 -4152.14046997462 Force two-norm initial, final = 40.756665 1.2521184 Force max component initial, final = 37.896586 1.0972053 Final line search alpha, max atom move = 0.00016297607 0.00017881821 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017393 | 0.017393 | 0.017393 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001349 | 0.0001349 | 0.0001349 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004531 | | | 2.52 Nlocal: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945.00 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85479.0 ave 85479 max 85479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85479 Ave neighs/atom = 69.326034 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 = 9 21 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) = 7.008 | 7.008 | 7.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4152.1405 0 -4152.1405 -221.78198 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1233 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: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945.00 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85500.0 ave 85500 max 85500 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 = 85500 Ave neighs/atom = 69.343066 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) = 7.008 | 7.008 | 7.008 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 -4152.1405 -4152.1405 35.551121 82.111142 6.9563428 -221.78198 -221.78198 -45.779345 -533.1953 -86.371289 2.5397263 1109.3337 Loop time of 2.70014e-06 on 1 procs for 0 steps with 1233 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945.00 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85500.0 ave 85500 max 85500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171000.0 ave 171000 max 171000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171000 Ave neighs/atom = 138.68613 Neighbor list builds = 0 Dangerous builds = 0 1233 -4152.14046997462 eV 2.53972632611702 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00