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 -63.396643 0.0000000) to (38.819891 63.396643 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2612728 6.1347694 6.5735082 Created 1493 atoms create_atoms CPU = 0.001 seconds 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2612728 6.1347694 6.5735082 Created 1493 atoms create_atoms CPU = 0.001 seconds 1493 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 31 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/newton bin: standard Deleted 34 atoms, new total = 2952 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 = 10 31 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.594 | 8.594 | 8.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9922.3648 0 -9922.3648 2583.7972 65 0 -9960.6718 0 -9960.6718 -2447.3951 Loop time of 1.04908 on 1 procs for 65 steps with 2952 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9922.36480616164 -9960.66361236971 -9960.67183105158 Force two-norm initial, final = 37.003316 0.24421353 Force max component initial, final = 5.7549416 0.056466408 Final line search alpha, max atom move = 1.0000000 0.056466408 Iterations, force evaluations = 65 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 97.78 Neigh | 0.010974 | 0.010974 | 0.010974 | 0.0 | 1.05 Comm | 0.0059779 | 0.0059779 | 0.0059779 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006317 | | | 0.60 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9344.00 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205332.0 ave 205332 max 205332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205332 Ave neighs/atom = 69.556911 Neighbor list builds = 2 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.596 | 8.596 | 8.596 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -9960.6718 0 -9960.6718 -2447.3951 48533.212 68 0 -9960.7757 0 -9960.7757 -527.19396 48408.415 Loop time of 0.0781312 on 1 procs for 3 steps with 2952 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 = -9960.67183105165 -9960.77285807363 -9960.77574273344 Force two-norm initial, final = 99.265575 0.40881180 Force max component initial, final = 87.511464 0.22986263 Final line search alpha, max atom move = 9.1622552e-05 2.1060600e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076347 | 0.076347 | 0.076347 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003365 | 0.0003365 | 0.0003365 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001448 | | | 1.85 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9537.00 ave 9537 max 9537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205355.0 ave 205355 max 205355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205355 Ave neighs/atom = 69.564702 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 31 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/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) = 8.228 | 8.228 | 8.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9960.7757 0 -9960.7757 -527.19396 Loop time of 2.2999e-06 on 1 procs for 0 steps with 2952 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9673.00 ave 9673 max 9673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205380.0 ave 205380 max 205380 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 = 205380 Ave neighs/atom = 69.573171 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) = 8.228 | 8.228 | 8.228 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 -9960.7757 -9960.7757 38.80558 126.79329 9.838535 -527.19396 -527.19396 -7.1155184 -1566.8754 -7.5910146 2.5808653 1290.7228 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2952 atoms 148.2% 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: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9673.00 ave 9673 max 9673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205380.0 ave 205380 max 205380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 410760.0 ave 410760 max 410760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410760 Ave neighs/atom = 139.14634 Neighbor list builds = 0 Dangerous builds = 0 2952 -9960.77574273344 eV 2.58086529380343 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01