LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -69.6013 0) to (34.7986 69.6013 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64302 5.64302 4.04526 Created 594 atoms create_atoms CPU = 0.000380993 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64302 5.64302 4.04526 Created 594 atoms create_atoms CPU = 0.000185013 secs 594 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1170 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3970.7975 0 -3970.7975 -1481.1173 276 0 -3979.0188 0 -3979.0188 -4435.3274 Loop time of 2.44352 on 1 procs for 276 steps with 1170 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3970.79754684 -3979.01884303 -3979.01884303 Force two-norm initial, final = 13.2216 2.3036e-05 Force max component initial, final = 4.70096 4.64911e-06 Final line search alpha, max atom move = 1 4.64911e-06 Iterations, force evaluations = 276 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3924 | 2.3924 | 2.3924 | 0.0 | 97.91 Neigh | 0.0078821 | 0.0078821 | 0.0078821 | 0.0 | 0.32 Comm | 0.02807 | 0.02807 | 0.02807 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01521 | | | 0.62 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164824 ave 164824 max 164824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164824 Ave neighs/atom = 140.875 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.077 | 5.077 | 5.077 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -3979.0188 0 -3979.0188 -4435.3274 19595.493 1276 0 -3979.1384 0 -3979.1384 -1038.6173 19511.806 Loop time of 9.03625 on 1 procs for 1000 steps with 1170 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3979.01884303 -3979.13843673 -3979.13843674 Force two-norm initial, final = 67.3062 0.00562878 Force max component initial, final = 57.2978 0.00405286 Final line search alpha, max atom move = 0.291271 0.00118048 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6359 | 8.6359 | 8.6359 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093033 | 0.093033 | 0.093033 | 0.0 | 1.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3073 | | | 3.40 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164488 ave 164488 max 164488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164488 Ave neighs/atom = 140.588 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.215 | 5.215 | 5.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3979.1384 0 -3979.1384 -1038.6173 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1170 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9039 ave 9039 max 9039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164756 ave 164756 max 164756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164756 Ave neighs/atom = 140.817 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.215 | 5.215 | 5.215 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 -3979.1384 -3979.1384 34.784589 139.20265 4.0296106 -1038.6173 -1038.6173 0.3326587 -3116.2862 0.10170945 2.4248859 572.40279 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1170 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9039 ave 9039 max 9039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82378 ave 82378 max 82378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164756 ave 164756 max 164756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164756 Ave neighs/atom = 140.817 Neighbor list builds = 0 Dangerous builds = 0 1170 -3979.1384367361 eV 2.42488593090692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11