LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # The units we assume we'll use. The kim-lammps-preprocessor # may swap this line out if running against a Simulator Model # whose units are not 'metal' units metal # Variables that can be adjusted by kim-lammps-preprocessor# to switch unit sets for Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_pressure equal 1.0 dimension 3 boundary p p p # This line may be swapped out by kim-lammps-preprocessor if # running against a Simulator Model whose atom_style is not # 'atomic' atom_style atomic # Adjust input variables for possible units changes with Simulator Models variable lattice_constant_converted equal 4.049999177455902*${_u_distance} variable lattice_constant_converted equal 4.049999177455902*1 variable xmin_converted equal 0.0*${_u_distance} variable xmin_converted equal 0.0*1 variable xmax_converted equal 49.436540203291216*${_u_distance} variable xmax_converted equal 49.436540203291216*1 variable ymin_converted equal -49.44059020246867*${_u_distance} variable ymin_converted equal -49.44059020246867*1 variable ymax_converted equal 49.44059020246867*${_u_distance} variable ymax_converted equal 49.44059020246867*1 variable zmin_converted equal 0.0*${_u_distance} variable zmin_converted equal 0.0*1 variable zmax_converted equal 4.049999177455902*${_u_distance} variable zmax_converted equal 4.049999177455902*1 lattice fcc ${lattice_constant_converted} lattice fcc 4.0499991774559 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block ${xmin_converted} ${xmax_converted} ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 ${xmax_converted} ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 49.4365402032912 ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 49.4365402032912 -49.4405902024687 ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 49.4365402032912 -49.4405902024687 49.4405902024687 ${zmin_converted} ${zmax_converted} units box region whole block 0 49.4365402032912 -49.4405902024687 49.4405902024687 0 ${zmax_converted} units box region whole block 0 49.4365402032912 -49.4405902024687 49.4405902024687 0 4.0499991774559 units box create_box 2 whole Created orthogonal box = (0 -49.4406 0) to (49.4365 49.4406 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 ${ymax_converted} INF INF units box region upper block INF INF 0.0 49.4405902024687 INF INF units box lattice fcc ${lattice_constant_converted} orient x 10 -7 0 orient y 7 10 0 orient z 0 0 1 lattice fcc 4.0499991774559 orient x 10 -7 0 orient y 7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64041 5.64041 4.05 create_atoms 1 region upper Created 598 atoms create_atoms CPU = 0.000241041 secs group upper type 1 598 atoms in group upper mass 1 26.981538*${_u_mass} mass 1 26.981538*1 displace_atoms upper move 5.492950027080166 0 0.3333333333333333 units lattice region lower block INF INF ${ymin_converted} 0.0 INF INF units box region lower block INF INF -49.4405902024687 0.0 INF INF units box lattice fcc ${lattice_constant_converted} orient x 10 7 0 orient y -7 10 0 orient z 0 0 1 lattice fcc 4.0499991774559 orient x 10 7 0 orient y -7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64041 5.64041 4.05 create_atoms 2 region lower Created 598 atoms create_atoms CPU = 0.000114918 secs group lower type 2 598 atoms in group lower displace_atoms lower move -5.492950027080166 0 -0.3333333333333333 units lattice mass 2 26.981538*${_u_mass} mass 2 26.981538*1 pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Al Al Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 variable neigh_skin_converted equal 2.0*${_u_distance} variable neigh_skin_converted equal 2.0*1 neighbor ${neigh_skin_converted} bin neighbor 2 bin neigh_modify delay 10 check yes variable delete_distance equal 0.5*${lattice_constant_converted} variable delete_distance equal 0.5*4.0499991774559 delete_atoms overlap ${delete_distance} all all delete_atoms overlap 2.02499958872795 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 29 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 24 atoms, new total = 1172 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 29 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3894.9322 0 -3894.9322 -516.04582 207 0 -3914.4926 0 -3914.4926 -9419.5559 Loop time of 7.84105 on 1 procs for 207 steps with 1172 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 = -3894.93219967 -3914.4925777 -3914.4925777 Force two-norm initial, final = 13.5621 1.38936e-05 Force max component initial, final = 2.83139 2.74313e-06 Final line search alpha, max atom move = 1 2.74313e-06 Iterations, force evaluations = 207 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8103 | 7.8103 | 7.8103 | 0.0 | 99.61 Neigh | 0.0033569 | 0.0033569 | 0.0033569 | 0.0 | 0.04 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01137 | | | 0.15 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6492 ave 6492 max 6492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46022 ave 46022 max 46022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92044 ave 92044 max 92044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92044 Ave neighs/atom = 78.5358 Neighbor list builds = 1 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -3914.4926 0 -3914.4926 -9419.5559 19797.787 1207 0 -3914.9325 0 -3914.9325 -2567.5607 19616.891 Loop time of 38.8617 on 1 procs for 1000 steps with 1172 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3914.4925777 -3914.93250105 -3914.93250105 Force two-norm initial, final = 134.289 0.0021373 Force max component initial, final = 98.4559 0.0017794 Final line search alpha, max atom move = 1 0.0017794 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.541 | 38.541 | 38.541 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2517 | | | 0.65 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46174 ave 46174 max 46174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 78.7952 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 # Variables used to rescale the positions and energies so that the quantities # in the dumpfile are in the original metal units (angstrom and eV) # even if we're running with a Simulator Model that uses different units variable pe_metal equal "c_thermo_pe/v__u_energy" variable lx_metal equal lx/${_u_distance} variable lx_metal equal lx/1 variable ly_metal equal ly/${_u_distance} variable ly_metal equal ly/1 variable lz_metal equal lz/${_u_distance} variable lz_metal equal lz/1 variable press_metal equal "c_thermo_press/v__u_pressure" variable pxx_metal equal pxx/${_u_pressure} variable pxx_metal equal pxx/1 variable pyy_metal equal pyy/${_u_pressure} variable pyy_metal equal pyy/1 variable pzz_metal equal pzz/${_u_pressure} variable pzz_metal equal pzz/1 variable mass_metal atom mass/${_u_mass} variable mass_metal atom mass/1 compute csym all centro/atom fcc compute particle_eng all pe/atom compute particle_engsum all reduce sum c_particle_eng compute csymsum all reduce sum c_csym compute distance all pair/local dist compute mindist all reduce min c_distance # Isolated atom energy in eV (no unit conversion necessary) variable isolated_atom_energy equal 0.0 variable particle_eng_metal atom "c_particle_eng/v__u_energy - v_isolated_atom_energy" variable csym_metal atom c_csym/(${_u_distance}*${_u_distance}) variable csym_metal atom c_csym/(1*${_u_distance}) variable csym_metal atom c_csym/(1*1) variable csymsum_metal equal c_csymsum/(${_u_distance}*${_u_distance}) variable csymsum_metal equal c_csymsum/(1*${_u_distance}) variable csymsum_metal equal c_csymsum/(1*1) variable mindist_metal equal c_mindist/${_u_distance} variable mindist_metal equal c_mindist/1 reset_timestep 0 run 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 29 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 11.26 | 11.26 | 11.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3914.9325 0 -3914.9325 -2567.5607 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1172 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47594 ave 47594 max 47594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95188 ave 95188 max 95188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95188 Ave neighs/atom = 81.2184 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom 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 run 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 11.26 | 11.26 | 11.26 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 -3914.9325 -3914.9325 49.247535 98.88118 4.0283949 -2567.5607 -2567.5607 -0.016998947 -7702.5206 -0.14455439 2.4309465 597.12619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47594 ave 47594 max 47594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95188 ave 95188 max 95188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95188 Ave neighs/atom = 81.2184 Neighbor list builds = 0 Dangerous builds = 0 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.9840/numatoms.out 1172 variable adjusted_pe_metal equal ${pe_metal}-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -3914.93250105003-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -3914.93250105003-1172*${isolated_atom_energy} variable adjusted_pe_metal equal -3914.93250105003-1172*0 print "${adjusted_pe_metal} eV" file output/dump_069.9840/energy.out -3914.93250105003 eV print "${mindist_metal} Angstroms" file output/dump_069.9840/mindistance.out 2.43094652230949 Angstroms write_dump all cfg output/dump_069.9840/dump_post.cfg mass type xs ys zs id v_mass_metal v_csym_metal v_particle_eng_metal modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_069.9840/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:46