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 4.040926471352577*${_u_distance} variable lattice_constant_converted equal 4.040926471352577*1 variable xmin_converted equal 0.0*${_u_distance} variable xmin_converted equal 0.0*1 variable xmax_converted equal 48.82670032926848*${_u_distance} variable xmax_converted equal 48.82670032926848*1 variable ymin_converted equal -48.83074125573984*${_u_distance} variable ymin_converted equal -48.83074125573984*1 variable ymax_converted equal 48.83074125573984*${_u_distance} variable ymax_converted equal 48.83074125573984*1 variable zmin_converted equal 0.0*${_u_distance} variable zmin_converted equal 0.0*1 variable zmax_converted equal 4.040926471352577*${_u_distance} variable zmax_converted equal 4.040926471352577*1 lattice fcc ${lattice_constant_converted} lattice fcc 4.04092647135258 Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 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 48.8267003292685 ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 48.8267003292685 -48.8307412557398 ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 48.8267003292685 -48.8307412557398 48.8307412557398 ${zmin_converted} ${zmax_converted} units box region whole block 0 48.8267003292685 -48.8307412557398 48.8307412557398 0 ${zmax_converted} units box region whole block 0 48.8267003292685 -48.8307412557398 48.8307412557398 0 4.04092647135258 units box create_box 2 whole Created orthogonal box = (0 -48.8307 0) to (48.8267 48.8307 4.04093) 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 48.8307412557398 INF INF units box lattice fcc ${lattice_constant_converted} orient x 11 -5 0 orient y 5 11 0 orient z 0 0 1 lattice fcc 4.04092647135258 orient x 11 -5 0 orient y 5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.35087 5.35087 4.04093 create_atoms 1 region upper Created 586 atoms create_atoms CPU = 0.000212908 secs group upper type 1 586 atoms in group upper mass 1 26.981538*${_u_mass} mass 1 26.981538*1 displace_atoms upper move 5.437370688117558 0 0.3333333333333333 units lattice region lower block INF INF ${ymin_converted} 0.0 INF INF units box region lower block INF INF -48.8307412557398 0.0 INF INF units box lattice fcc ${lattice_constant_converted} orient x 11 5 0 orient y -5 11 0 orient z 0 0 1 lattice fcc 4.04092647135258 orient x 11 5 0 orient y -5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.35087 5.35087 4.04093 create_atoms 2 region lower Created 586 atoms create_atoms CPU = 0.000118971 secs group lower type 2 586 atoms in group lower displace_atoms lower move -5.437370688117558 0 -0.3333333333333333 units lattice mass 2 26.981538*${_u_mass} mass 2 26.981538*1 pair_style kim EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 pair_coeff * * Al Al 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*4.04092647135258 delete_atoms overlap ${delete_distance} all all delete_atoms overlap 2.02046323567629 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 20 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 kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1150 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4460.952 0 -4460.952 -243.42921 309 0 -4476.2946 0 -4476.2946 -5608.7653 Loop time of 4.97262 on 1 procs for 309 steps with 1150 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4460.95202286 -4476.29456436 -4476.29456436 Force two-norm initial, final = 20.1884 7.48885e-07 Force max component initial, final = 4.21151 1.81489e-07 Final line search alpha, max atom move = 1 1.81489e-07 Iterations, force evaluations = 309 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9035 | 4.9035 | 4.9035 | 0.0 | 98.61 Neigh | 0.012317 | 0.012317 | 0.012317 | 0.0 | 0.25 Comm | 0.038936 | 0.038936 | 0.038936 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01783 | | | 0.36 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10514 ave 10514 max 10514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280700 ave 280700 max 280700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280700 Ave neighs/atom = 244.087 Neighbor list builds = 2 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) = 5.463 | 5.463 | 5.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309 0 -4476.2946 0 -4476.2946 -5608.7653 19269.109 1309 0 -4476.4778 0 -4476.4778 -942.65169 19158.702 Loop time of 15.4981 on 1 procs for 1000 steps with 1150 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4476.29456436 -4476.47776698 -4476.47776699 Force two-norm initial, final = 89.6504 0.00634729 Force max component initial, final = 64.778 0.00502577 Final line search alpha, max atom move = 0.101879 0.000512022 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.044 | 15.044 | 15.044 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3446 | | | 2.22 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10532 ave 10532 max 10532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281208 ave 281208 max 281208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281208 Ave neighs/atom = 244.529 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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 attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.601 | 5.601 | 5.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4476.4778 0 -4476.4778 -942.65169 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1150 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 | | 1.907e-06 | | |100.00 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281676 ave 281676 max 281676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281676 Ave neighs/atom = 244.936 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) = 5.601 | 5.601 | 5.601 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 -4476.4778 -4476.4778 48.705178 97.661483 4.0277976 -942.65169 -942.65169 -0.4192415 -2827.4173 -0.11856014 2.5389388 942.32894 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140838 ave 140838 max 140838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281676 ave 281676 max 281676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281676 Ave neighs/atom = 244.936 Neighbor list builds = 0 Dangerous builds = 0 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_048.8879/numatoms.out 1150 variable adjusted_pe_metal equal ${pe_metal}-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -4476.477766986-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -4476.477766986-1150*${isolated_atom_energy} variable adjusted_pe_metal equal -4476.477766986-1150*0 print "${adjusted_pe_metal} eV" file output/dump_048.8879/energy.out -4476.477766986 eV print "${mindist_metal} Angstroms" file output/dump_048.8879/mindistance.out 2.53893884234562 Angstroms write_dump all cfg output/dump_048.8879/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_048.8879/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:20