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 4.032082897424699*${_u_distance} variable lattice_constant_converted equal 4.032082897424699*1 variable xmin_converted equal 0.0*${_u_distance} variable xmin_converted equal 0.0*1 variable xmax_converted equal 14.537881633586162*${_u_distance} variable xmax_converted equal 14.537881633586162*1 variable ymin_converted equal -43.61767698365591*${_u_distance} variable ymin_converted equal -43.61767698365591*1 variable ymax_converted equal 43.61767698365591*${_u_distance} variable ymax_converted equal 43.61767698365591*1 variable zmin_converted equal 0.0*${_u_distance} variable zmin_converted equal 0.0*1 variable zmax_converted equal 4.032082897424699*${_u_distance} variable zmax_converted equal 4.032082897424699*1 lattice fcc ${lattice_constant_converted} lattice fcc 4.0320828974247 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 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 14.5378816335862 ${ymin_converted} ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 14.5378816335862 -43.6176769836559 ${ymax_converted} ${zmin_converted} ${zmax_converted} units box region whole block 0 14.5378816335862 -43.6176769836559 43.6176769836559 ${zmin_converted} ${zmax_converted} units box region whole block 0 14.5378816335862 -43.6176769836559 43.6176769836559 0 ${zmax_converted} units box region whole block 0 14.5378816335862 -43.6176769836559 43.6176769836559 0 4.0320828974247 units box create_box 2 whole Created orthogonal box = (0 -43.6177 0) to (14.5379 43.6177 4.03208) 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 43.6176769836559 INF INF units box lattice fcc ${lattice_constant_converted} orient x 3 -2 0 orient y 2 3 0 orient z 0 0 1 lattice fcc 4.0320828974247 orient x 3 -2 0 orient y 2 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59149 5.59149 4.03208 create_atoms 1 region upper Created 157 atoms create_atoms CPU = 0.00019598 secs group upper type 1 157 atoms in group upper mass 1 26.981538*${_u_mass} mass 1 26.981538*1 displace_atoms upper move 1.6224980739587953 0 0.3333333333333333 units lattice region lower block INF INF ${ymin_converted} 0.0 INF INF units box region lower block INF INF -43.6176769836559 0.0 INF INF units box lattice fcc ${lattice_constant_converted} orient x 3 2 0 orient y -2 3 0 orient z 0 0 1 lattice fcc 4.0320828974247 orient x 3 2 0 orient y -2 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59149 5.59149 4.03208 create_atoms 2 region lower Created 157 atoms create_atoms CPU = 6.79493e-05 secs group lower type 2 157 atoms in group lower displace_atoms lower move -1.6224980739587953 0 -0.3333333333333333 units lattice mass 2 26.981538*${_u_mass} mass 2 26.981538*1 pair_style kim EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 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*4.0320828974247 delete_atoms overlap ${delete_distance} all all delete_atoms overlap 2.01604144871235 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 24 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 kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 305 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1017.1184 0 -1017.1184 -2195.3702 203 0 -1021.2097 0 -1021.2097 -12790.977 Loop time of 0.360684 on 1 procs for 203 steps with 305 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 = -1017.11843751 -1021.20972136 -1021.20972136 Force two-norm initial, final = 6.64681 1.17074e-06 Force max component initial, final = 2.16496 3.07144e-07 Final line search alpha, max atom move = 1 3.07144e-07 Iterations, force evaluations = 203 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3491 | 0.3491 | 0.3491 | 0.0 | 96.79 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.28 Comm | 0.0071502 | 0.0071502 | 0.0071502 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003409 | | | 0.95 Nlocal: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 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: 32240 ave 32240 max 32240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32240 Ave neighs/atom = 105.705 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) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203 0 -1021.2097 0 -1021.2097 -12790.977 5113.5571 1203 0 -1021.4274 0 -1021.4274 -3189.5722 5050.9346 Loop time of 1.96502 on 1 procs for 1000 steps with 305 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1021.20972136 -1021.42744443 -1021.42744443 Force two-norm initial, final = 49.6973 3.42522e-05 Force max component initial, final = 36.9311 2.52704e-05 Final line search alpha, max atom move = 1 2.52704e-05 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8097 | 1.8097 | 1.8097 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 1.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1188 | | | 6.04 Nlocal: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 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: 31802 ave 31802 max 31802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31802 Ave neighs/atom = 104.269 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1021.4274 0 -1021.4274 -3189.5722 Loop time of 9.53674e-07 on 1 procs for 0 steps with 305 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: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 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: 35724 ave 35724 max 35724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35724 Ave neighs/atom = 117.128 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) = 4.574 | 4.574 | 4.574 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 -1021.4274 -1021.4274 14.444956 87.235354 4.0083256 -3189.5722 -3189.5722 0.0079646185 -9568.7319 0.0072769766 2.5926565 209.16105 Loop time of 9.53674e-07 on 1 procs for 0 steps with 305 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: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17862 ave 17862 max 17862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35724 ave 35724 max 35724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35724 Ave neighs/atom = 117.128 Neighbor list builds = 0 Dangerous builds = 0 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_067.3801/numatoms.out 305 variable adjusted_pe_metal equal ${pe_metal}-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -1021.42744443162-${num_atoms}*${isolated_atom_energy} variable adjusted_pe_metal equal -1021.42744443162-305*${isolated_atom_energy} variable adjusted_pe_metal equal -1021.42744443162-305*0 print "${adjusted_pe_metal} eV" file output/dump_067.3801/energy.out -1021.42744443162 eV print "${mindist_metal} Angstroms" file output/dump_067.3801/mindistance.out 2.5926564578617 Angstroms write_dump all cfg output/dump_067.3801/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_067.3801/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:02