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 = 6.4001079 6.4001079 6.4001079 Created orthogonal box = (0.0000000 -96.639510 0.0000000) to (68.334453 96.639510 9.0511194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.789650 11.020295 9.0511194 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -96.639510 0.0000000) to (68.334453 96.639510 9.0511194) create_atoms CPU = 0.002 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.789650 11.020295 9.0511194 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -96.639510 0.0000000) to (68.334453 96.639510 9.0511194) create_atoms CPU = 0.002 seconds 916 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1812 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_128037485276_003#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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.749 | 4.749 | 4.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7358.9437 0 -7358.9437 326274.07 1 0 -7358.9437 0 -7358.9437 326274.07 Loop time of 0.179799 on 1 procs for 1 steps with 1812 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7358.9437450614 -7358.9437450614 -7358.9437450614 Force two-norm initial, final = 41.475066 41.475066 Force max component initial, final = 5.0170282 5.0170282 Final line search alpha, max atom move = 4.6408079e-12 2.3283064e-11 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17678 | 0.17678 | 0.17678 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014352 | 0.0014352 | 0.0014352 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001587 | | | 0.88 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5742.00 ave 5742 max 5742 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: 97160.0 ave 97160 max 97160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97160 Ave neighs/atom = 53.620309 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.749 | 4.749 | 4.749 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -7358.9437 0 -7358.9437 326274.07 119543.71 2 0 -7358.9437 0 -7358.9437 326274.07 119543.71 Loop time of 0.191888 on 1 procs for 1 steps with 1812 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7358.9437450614 -7358.9437450614 -7358.9437450614 Force two-norm initial, final = 42168.250 42168.250 Force max component initial, final = 24548.138 24548.138 Final line search alpha, max atom move = 4.7423279e-18 1.1641532e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18235 | 0.18235 | 0.18235 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008117 | | | 4.23 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5742.00 ave 5742 max 5742 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: 97160.0 ave 97160 max 97160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97160 Ave neighs/atom = 53.620309 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.887 | 4.887 | 4.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7358.9437 0 -7358.9437 326274.07 Loop time of 1.516e-06 on 1 procs for 0 steps with 1812 atoms 131.9% 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 | | 1.516e-06 | | |100.00 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5742.00 ave 5742 max 5742 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: 97160.0 ave 97160 max 97160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97160 Ave neighs/atom = 53.620309 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.887 | 4.887 | 4.887 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 -7358.9437 -7358.9437 68.334453 193.27902 9.0511194 326274.07 326274.07 328567.23 321250.22 329004.77 2.3209147 3001.6076 Loop time of 2.313e-06 on 1 procs for 0 steps with 1812 atoms 172.9% 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 | | 2.313e-06 | | |100.00 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5742.00 ave 5742 max 5742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580.0 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97160.0 ave 97160 max 97160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97160 Ave neighs/atom = 53.620309 Neighbor list builds = 0 Dangerous builds = 0 1812 -749.329278546441 eV 2.32091471521978 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01