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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -32.229010 0.0000000) to (6.4458019 32.229010 2.8826503) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8674812 3.8674812 2.8826503 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -32.229010 0.0000000) to (6.4458019 32.229010 2.8826503) create_atoms CPU = 0.002 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8674812 3.8674812 2.8826503 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -32.229010 0.0000000) to (6.4458019 32.229010 2.8826503) create_atoms CPU = 0.001 seconds 51 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 99 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_331285495617_004#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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.420 | 4.420 | 4.420 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -372.81741 0 -372.81741 17969.979 41 0 -380.88288 0 -380.88288 -3003.8489 Loop time of 0.263472 on 1 procs for 41 steps with 99 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 = -372.817405828332 -380.882588383083 -380.882878331748 Force two-norm initial, final = 22.154258 0.074598325 Force max component initial, final = 10.181880 0.017759006 Final line search alpha, max atom move = 1.0000000 0.017759006 Iterations, force evaluations = 41 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25519 | 0.25519 | 0.25519 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005399 | 0.005399 | 0.005399 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002885 | | | 1.10 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 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: 24840.0 ave 24840 max 24840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24840 Ave neighs/atom = 250.90909 Neighbor list builds = 0 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.420 | 4.420 | 4.420 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -380.88288 0 -380.88288 -3003.8489 1197.694 547 0 -383.66956 0 -383.66956 -357.07254 1199.1504 Loop time of 2.0229 on 1 procs for 506 steps with 99 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 = -380.882878331749 -383.669234277179 -383.669562808378 Force two-norm initial, final = 22.739587 0.90121052 Force max component initial, final = 18.641238 0.63080635 Final line search alpha, max atom move = 0.00086892708 0.00054812472 Iterations, force evaluations = 506 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8579 | 1.8579 | 1.8579 | 0.0 | 91.84 Neigh | 0.016182 | 0.016182 | 0.016182 | 0.0 | 0.80 Comm | 0.039666 | 0.039666 | 0.039666 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1092 | | | 5.40 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3477.00 ave 3477 max 3477 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: 22542.0 ave 22542 max 22542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22542 Ave neighs/atom = 227.69697 Neighbor list builds = 5 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -383.66956 0 -383.66956 -357.07254 Loop time of 6.254e-06 on 1 procs for 0 steps with 99 atoms 191.9% 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 | | 6.254e-06 | | |100.00 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3477.00 ave 3477 max 3477 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: 22512.0 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 227.39394 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.561 | 4.561 | 4.561 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 -383.66956 -383.66956 6.5543803 69.851762 2.6191757 -357.07254 -357.07254 -158.87149 -913.34148 0.99537242 2.4045744 336.92306 Loop time of 7.487e-06 on 1 procs for 0 steps with 99 atoms 253.8% 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 | | 7.487e-06 | | |100.00 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3477.00 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11256.0 ave 11256 max 11256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22512.0 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 227.39394 Neighbor list builds = 0 Dangerous builds = 0 99 -383.669562808378 eV 2.40457437580211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02