LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0800534 4.0800534 4.0800534 Created orthogonal box = (0 -66.293021 0) to (23.438122 66.293021 5.7700669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3922152 5.0221986 5.7700669 Created 528 atoms using lattice units in orthogonal box = (0 -66.293021 0) to (23.438122 66.293021 5.7700669) create_atoms CPU = 0.000 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3922152 5.0221986 5.7700669 Created 530 atoms using lattice units in orthogonal box = (0 -66.293021 0) to (23.438122 66.293021 5.7700669) create_atoms CPU = 0.000 seconds 530 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 6 32 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 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1058 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_684444719999_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.05 | 5.05 | 5.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4004.9382 0 -4004.9382 36479.771 65 0 -4150.3309 0 -4150.3309 8004.0859 Loop time of 0.437483 on 1 procs for 65 steps with 1058 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4004.93819379582 -4150.32677913365 -4150.3309179757 Force two-norm initial, final = 194.25727 0.17278138 Force max component initial, final = 48.430642 0.028869056 Final line search alpha, max atom move = 1 0.028869056 Iterations, force evaluations = 65 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4231 | 0.4231 | 0.4231 | 0.0 | 96.71 Neigh | 0.0094083 | 0.0094083 | 0.0094083 | 0.0 | 2.15 Comm | 0.0029882 | 0.0029882 | 0.0029882 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001988 | | | 0.45 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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: 149236 ave 149236 max 149236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149236 Ave neighs/atom = 141.05482 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard 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) = 5.05 | 5.05 | 5.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4150.3309 0 -4150.3309 8004.0859 17930.874 71 0 -4150.6139 0 -4150.6139 -548.44424 18022.293 Loop time of 0.0297126 on 1 procs for 6 steps with 1058 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4150.3309179757 -4150.61129514589 -4150.61388907733 Force two-norm initial, final = 157.2075 12.55747 Force max component initial, final = 110.15625 8.9464476 Final line search alpha, max atom move = 0.00010169741 0.00090983056 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028776 | 0.028776 | 0.028776 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019597 | 0.00019597 | 0.00019597 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007405 | | | 2.49 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 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: 149188 ave 149188 max 149188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149188 Ave neighs/atom = 141.00945 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4150.6139 0 -4150.6139 -548.44424 Loop time of 5.91e-07 on 1 procs for 0 steps with 1058 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 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: 148992 ave 148992 max 148992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148992 Ave neighs/atom = 140.8242 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 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 -4150.6139 -4150.6139 23.439664 133.30455 5.7678465 -548.44424 -548.44424 -795.38886 -70.172157 -779.77172 2.6706417 816.08767 Loop time of 4.41e-07 on 1 procs for 0 steps with 1058 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74496 ave 74496 max 74496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148992 ave 148992 max 148992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148992 Ave neighs/atom = 140.8242 Neighbor list builds = 0 Dangerous builds = 0 1058 -4150.61388907733 eV 2.67064167367943 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00