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 = 3.5196183 3.5196183 3.5196183 Created orthogonal box = (0.0000000 -60.961578 0.0000000) to (24.887460 60.961578 8.6212690) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9729904 5.2833367 5.7475127 Created 1199 atoms using lattice units in orthogonal box = (0.0000000 -60.961578 0.0000000) to (24.887460 60.961578 8.6212690) create_atoms CPU = 0.002 seconds 1199 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9729904 5.2833367 5.7475127 Created 1207 atoms using lattice units in orthogonal box = (0.0000000 -60.961578 0.0000000) to (24.887460 60.961578 8.6212690) create_atoms CPU = 0.002 seconds 1207 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 33 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 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 2400 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_593762436933_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 6.477 | 6.477 | 6.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9533.2919 0 -9533.2919 82840.519 98 0 -10654.883 0 -10654.883 5477.7947 Loop time of 3.48758 on 1 procs for 98 steps with 2400 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9533.29193308789 -10654.8742999997 -10654.8825223264 Force two-norm initial, final = 1366.1372 0.29924622 Force max component initial, final = 206.46854 0.070084472 Final line search alpha, max atom move = 1.0000000 0.070084472 Iterations, force evaluations = 98 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3959 | 3.3959 | 3.3959 | 0.0 | 97.37 Neigh | 0.048757 | 0.048757 | 0.048757 | 0.0 | 1.40 Comm | 0.01911 | 0.01911 | 0.01911 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02377 | | | 0.68 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487.00 ave 9487 max 9487 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: 417004.0 ave 417004 max 417004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417004 Ave neighs/atom = 173.75167 Neighbor list builds = 2 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.478 | 6.478 | 6.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -10654.883 0 -10654.883 5477.7947 26160.014 103 0 -10655.301 0 -10655.301 111.02949 26240.268 Loop time of 0.140261 on 1 procs for 5 steps with 2400 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10654.8825223264 -10655.293800012 -10655.3007362627 Force two-norm initial, final = 206.35496 3.2698801 Force max component initial, final = 200.72917 2.3570937 Final line search alpha, max atom move = 6.5003512e-05 0.00015321937 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13635 | 0.13635 | 0.13635 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060091 | 0.00060091 | 0.00060091 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003306 | | | 2.36 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9706.00 ave 9706 max 9706 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: 416922.0 ave 416922 max 416922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416922 Ave neighs/atom = 173.71750 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 6.616 | 6.616 | 6.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10655.301 0 -10655.301 111.02949 Loop time of 2.098e-06 on 1 procs for 0 steps with 2400 atoms 190.7% 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 | | 2.098e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9733.00 ave 9733 max 9733 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: 416766.0 ave 416766 max 416766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416766 Ave neighs/atom = 173.65250 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 6.616 | 6.616 | 6.616 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 -10655.301 -10655.301 24.875688 122.47042 8.6131488 111.02949 111.02949 143.85119 114.38406 74.853211 2.3237038 681.36867 Loop time of 2.867e-06 on 1 procs for 0 steps with 2400 atoms 244.2% 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 | | 2.867e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9733.00 ave 9733 max 9733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208383.0 ave 208383 max 208383 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416766.0 ave 416766 max 416766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416766 Ave neighs/atom = 173.65250 Neighbor list builds = 0 Dangerous builds = 0 2400 -10655.3007362627 eV 2.32370384094616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04