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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -47.834533 0.0000000) to (29.292549 47.834533 8.8320359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3259181 5.4357424 5.8880240 Created 1044 atoms using lattice units in orthogonal box = (0.0000000 -47.834533 0.0000000) to (29.292549 47.834533 8.8320359) create_atoms CPU = 0.002 seconds 1044 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3259181 5.4357424 5.8880240 Created 1068 atoms using lattice units in orthogonal box = (0.0000000 -47.834533 0.0000000) to (29.292549 47.834533 8.8320359) create_atoms CPU = 0.001 seconds 1068 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 25 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 2106 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.996 | 5.996 | 5.996 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8306.1812 0 -8306.1812 184931.94 1157 0 -8956.1944 0 -8956.1944 3453.6293 Loop time of 34.1094 on 1 procs for 1157 steps with 2106 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 = -8306.18120922736 -8956.18650104861 -8956.19436277596 Force two-norm initial, final = 2686.9227 0.36436468 Force max component initial, final = 833.61378 0.13859937 Final line search alpha, max atom move = 0.76560122 0.10611185 Iterations, force evaluations = 1157 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.582 | 32.582 | 32.582 | 0.0 | 95.52 Neigh | 1.1978 | 1.1978 | 1.1978 | 0.0 | 3.51 Comm | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1791 | | | 0.53 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101.00 ave 8101 max 8101 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: 347108.0 ave 347108 max 347108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347108 Ave neighs/atom = 164.81861 Neighbor list builds = 51 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.995 | 5.995 | 5.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1157 0 -8956.1944 0 -8956.1944 3453.6293 24750.816 1196 0 -8991.6217 0 -8991.6217 27.964791 24825.704 Loop time of 0.687379 on 1 procs for 39 steps with 2106 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8956.19436277593 -8991.62090720349 -8991.62168388838 Force two-norm initial, final = 1457.3899 6.8935183 Force max component initial, final = 1058.5615 5.5837408 Final line search alpha, max atom move = 0.0016590842 0.0092638962 Iterations, force evaluations = 39 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60258 | 0.60258 | 0.60258 | 0.0 | 87.66 Neigh | 0.066287 | 0.066287 | 0.066287 | 0.0 | 9.64 Comm | 0.0030861 | 0.0030861 | 0.0030861 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01542 | | | 2.24 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272.00 ave 8272 max 8272 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: 352092.0 ave 352092 max 352092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352092 Ave neighs/atom = 167.18519 Neighbor list builds = 3 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8991.6217 0 -8991.6217 27.964791 Loop time of 1.887e-06 on 1 procs for 0 steps with 2106 atoms 159.0% 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 | | 1.887e-06 | | |100.00 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8277.00 ave 8277 max 8277 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: 352096.0 ave 352096 max 352096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352096 Ave neighs/atom = 167.18708 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.135 | 6.135 | 6.135 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 -8991.6217 -8991.6217 29.439768 99.038719 8.5145592 27.964791 27.964791 362.16899 -79.437305 -198.83731 2.2962442 1308.3459 Loop time of 2.043e-06 on 1 procs for 0 steps with 2106 atoms 244.7% 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 | | 2.043e-06 | | |100.00 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8277.00 ave 8277 max 8277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176048.0 ave 176048 max 176048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352096.0 ave 352096 max 352096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352096 Ave neighs/atom = 167.18708 Neighbor list builds = 0 Dangerous builds = 0 2106 -8991.62168388839 eV 2.29624422395728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35