LAMMPS (30 Jul 2021) 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 = 4.0500047 4.0500047 4.0500047 Created orthogonal box = (0.0000000 -63.779538 0.0000000) to (39.056831 63.779538 9.9204450) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2994889 6.1722133 6.6136300 Created 1488 atoms using lattice units in orthogonal box = (0.0000000 -63.779538 0.0000000) to (39.056831 63.779538 9.9204450) create_atoms CPU = 0.007 seconds 1488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2994889 6.1722133 6.6136300 Created 1494 atoms using lattice units in orthogonal box = (0.0000000 -63.779538 0.0000000) to (39.056831 63.779538 9.9204450) create_atoms CPU = 0.006 seconds 1494 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 10 31 3 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2964 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_651801486679_005#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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.512 | 6.512 | 6.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9847.3133 0 -9847.3133 860.81546 68 0 -9940.3409 0 -9940.3409 -907.77741 Loop time of 5.14994 on 1 procs for 68 steps with 2964 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 = -9847.31332884123 -9940.33285683757 -9940.34088018093 Force two-norm initial, final = 44.692539 0.21435949 Force max component initial, final = 7.1304353 0.016967951 Final line search alpha, max atom move = 1.0000000 0.016967951 Iterations, force evaluations = 68 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0219 | 5.0219 | 5.0219 | 0.0 | 97.51 Neigh | 0.063101 | 0.063101 | 0.063101 | 0.0 | 1.23 Comm | 0.028335 | 0.028335 | 0.028335 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03665 | | | 0.71 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9772.00 ave 9772 max 9772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413820.0 ave 413820 max 413820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413820 Ave neighs/atom = 139.61538 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.514 | 6.514 | 6.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -9940.3409 0 -9940.3409 -907.77741 49424.185 70 0 -9940.3727 0 -9940.3727 1.2581959 49367.849 Loop time of 0.205545 on 1 procs for 2 steps with 2964 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 = -9940.34088018094 -9940.36439581375 -9940.372749176 Force two-norm initial, final = 54.212007 0.55787398 Force max component initial, final = 43.708474 0.36946312 Final line search alpha, max atom move = 6.0492671e-05 2.2349811e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20043 | 0.20043 | 0.20043 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004077 | | | 1.98 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10014.0 ave 10014 max 10014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413496.0 ave 413496 max 413496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413496 Ave neighs/atom = 139.50607 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.652 | 6.652 | 6.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9940.3727 0 -9940.3727 1.2581959 Loop time of 7.246e-06 on 1 procs for 0 steps with 2964 atoms 179.4% 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 | | 7.246e-06 | | |100.00 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076.0 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413496.0 ave 413496 max 413496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413496 Ave neighs/atom = 139.50607 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.652 | 6.652 | 6.652 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 -9940.3727 -9940.3727 39.03631 127.63737 9.9082648 1.2581959 1.2581959 -11.984199 5.9372329 9.8215537 2.6541053 1492.4638 Loop time of 6.896e-06 on 1 procs for 0 steps with 2964 atoms 275.5% 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 | | 6.896e-06 | | |100.00 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076.0 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206748.0 ave 206748 max 206748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413496.0 ave 413496 max 413496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413496 Ave neighs/atom = 139.50607 Neighbor list builds = 0 Dangerous builds = 0 2964 -9940.37274948492 eV 2.65410531425342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06