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 3.987558534741402*${_u_distance} variable lattice_constant_converted equal 3.987558534741402*1 variable xmin_converted equal 0.0*${_u_distance} variable xmin_converted equal 0.0*1 variable xmax_converted equal 60.34271026867687*${_u_distance} variable xmax_converted equal 60.34271026867687*1 variable ymin_converted equal -60.34669782721161*${_u_distance} variable ymin_converted equal -60.34669782721161*1 variable ymax_converted equal 60.34669782721161*${_u_distance} variable ymax_converted equal 60.34669782721161*1 variable zmin_converted equal 0.0*${_u_distance} variable zmin_converted equal 0.0*1 variable zmax_converted equal 3.987558534741402*${_u_distance} variable zmax_converted equal 3.987558534741402*1 lattice fcc ${lattice_constant_converted} lattice fcc 3.9875585347414 Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 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 60.3427102686769 ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 60.3427102686769 -60.3466978272116 ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 60.3427102686769 -60.3466978272116 60.3466978272116 ${zmin_converted} ${zmax_converted} units box region whole block 0 60.3427102686769 -60.3466978272116 60.3466978272116 0 ${zmax_converted} units box region whole block 0 60.3427102686769 -60.3466978272116 60.3466978272116 0 3.9875585347414 units box create_box 2 whole Created orthogonal box = (0 -60.3467 0) to (60.3427 60.3467 3.98756) 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 60.3466978272116 INF INF units box lattice fcc ${lattice_constant_converted} orient x 15 -2 0 orient y 2 15 0 orient z 0 0 1 lattice fcc 3.9875585347414 orient x 15 -2 0 orient y 2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47959 4.47959 3.98756 create_atoms 1 region upper Created 917 atoms create_atoms CPU = 0.000325918 secs group upper type 1 917 atoms in group upper mass 1 26.981538*${_u_mass} mass 1 26.981538*1 displace_atoms upper move 6.8097356776897 0 0.3333333333333333 units lattice region lower block INF INF ${ymin_converted} 0.0 INF INF units box region lower block INF INF -60.3466978272116 0.0 INF INF units box lattice fcc ${lattice_constant_converted} orient x 15 2 0 orient y -2 15 0 orient z 0 0 1 lattice fcc 3.9875585347414 orient x 15 2 0 orient y -2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47959 4.47959 3.98756 create_atoms 2 region lower Created 917 atoms create_atoms CPU = 0.000221968 secs group lower type 2 917 atoms in group lower displace_atoms lower move -6.8097356776897 0 -0.3333333333333333 units lattice mass 2 26.981538*${_u_mass} mass 2 26.981538*1 pair_style kim EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_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*3.9875585347414 delete_atoms overlap ${delete_distance} all all delete_atoms overlap 1.9937792673707 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 16 31 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1809 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6092.6857 0 -6092.6857 -1386.5979 262 0 -6109.4997 0 -6109.4997 -7977.9354 Loop time of 2.55294 on 1 procs for 262 steps with 1809 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 = -6092.68567158 -6109.49972118 -6109.49972118 Force two-norm initial, final = 14.1968 4.13503e-05 Force max component initial, final = 3.66739 6.65503e-06 Final line search alpha, max atom move = 1 6.65503e-06 Iterations, force evaluations = 262 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4985 | 2.4985 | 2.4985 | 0.0 | 97.87 Neigh | 0.0059741 | 0.0059741 | 0.0059741 | 0.0 | 0.23 Comm | 0.030056 | 0.030056 | 0.030056 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01837 | | | 0.72 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11101 ave 11101 max 11101 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: 248904 ave 248904 max 248904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248904 Ave neighs/atom = 137.592 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -6109.4997 0 -6109.4997 -7977.9354 29041.256 1262 0 -6110.0081 0 -6110.0081 -1163.6531 28823.705 Loop time of 10.3671 on 1 procs for 1000 steps with 1809 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6109.49972118 -6110.00810917 -6110.00810925 Force two-norm initial, final = 184.884 0.034519 Force max component initial, final = 138.544 0.0278577 Final line search alpha, max atom move = 0.0547967 0.00152651 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8528 | 9.8528 | 9.8528 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11231 | 0.11231 | 0.11231 | 0.0 | 1.08 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.402 | | | 3.88 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11121 ave 11121 max 11121 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: 248312 ave 248312 max 248312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248312 Ave neighs/atom = 137.265 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 -1.81000000000002 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6110.0081 0 -6110.0081 -1163.6531 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11156 ave 11156 max 11156 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: 248736 ave 248736 max 248736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248736 Ave neighs/atom = 137.499 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) = 5.728 | 5.728 | 5.728 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 -6110.0081 -6110.0081 59.987245 120.6934 3.9811393 -1163.6531 -1163.6531 0.058502184 -3492.5637 1.5459901 2.492574 630.25984 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11156 ave 11156 max 11156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124368 ave 124368 max 124368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248736 ave 248736 max 248736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248736 Ave neighs/atom = 137.499 Neighbor list builds = 0 Dangerous builds = 0 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_015.1893/numatoms.out 1809 variable adjusted_pe_metal equal ${pe_metal}-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -6110.00810925384-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -6110.00810925384-1809*${isolated_atom_energy} variable adjusted_pe_metal equal -6110.00810925384-1809*-1.81000000000002 print "${adjusted_pe_metal} eV" file output/dump_015.1893/energy.out -2835.7181092538 eV print "${mindist_metal} Angstroms" file output/dump_015.1893/mindistance.out 2.49257404913333 Angstroms write_dump all cfg output/dump_015.1893/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_015.1893/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13