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 = 4.05 4.05 4.05 Created orthogonal box = (0 -65.9333 0) to (65.9292 65.9333 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1062 atoms create_atoms CPU = 0.000328064 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1062 atoms create_atoms CPU = 0.000197887 secs 1062 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 ghost atom cutoff = 7 binsize = 3.5, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 32 atoms, new total = 2092 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 38 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.54 | 14.54 | 14.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6976.341 0 -6976.341 2554.8145 328 0 -7014.066 0 -7014.066 -6595.4208 Loop time of 13.9653 on 1 procs for 328 steps with 2092 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 = -6976.34102119 -7014.06600717 -7014.06600717 Force two-norm initial, final = 38.9849 3.09652e-05 Force max component initial, final = 7.69798 4.8775e-06 Final line search alpha, max atom move = 1 4.8775e-06 Iterations, force evaluations = 328 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.896 | 13.896 | 13.896 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040194 | 0.040194 | 0.040194 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02911 | | | 0.21 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10474 ave 10474 max 10474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80874 ave 80874 max 80874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161748 ave 161748 max 161748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161748 Ave neighs/atom = 77.3174 Neighbor list builds = 0 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 : 328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.58 | 14.58 | 14.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 328 0 -7014.066 0 -7014.066 -6595.4208 35210.1 1328 0 -7014.3548 0 -7014.3548 -2700.9871 35024.59 Loop time of 46.65 on 1 procs for 1000 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7014.06600717 -7014.35482562 -7014.35482562 Force two-norm initial, final = 138.77 0.00834963 Force max component initial, final = 113.938 0.00679847 Final line search alpha, max atom move = 0.269154 0.00182984 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.115 | 46.115 | 46.115 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4217 | | | 0.90 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460 ave 10460 max 10460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82636 ave 82636 max 82636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165272 ave 165272 max 165272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165272 Ave neighs/atom = 79.0019 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 38 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7014.3548 0 -7014.3548 -2700.9871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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 | | 9.537e-07 | | |100.00 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10485 ave 10485 max 10485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83888 ave 83888 max 83888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167776 ave 167776 max 167776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167776 Ave neighs/atom = 80.1989 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) = 13.49 | 13.49 | 13.49 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 -7014.3548 -7014.3548 65.878736 131.86651 4.0317471 -2700.9871 -2700.9871 -0.3107536 -8102.6592 0.0086557994 2.6043773 261.48386 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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 | | 9.537e-07 | | |100.00 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10485 ave 10485 max 10485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83888 ave 83888 max 83888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167776 ave 167776 max 167776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167776 Ave neighs/atom = 80.1989 Neighbor list builds = 0 Dangerous builds = 0 2092 -7014.35482561809 eV 2.60437730127117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00