LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -37.3118 0) to (32.3098 37.3118 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7992 5.73972 6.33647 Created 627 atoms create_atoms CPU = 0.000302076 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7992 5.73972 6.33647 Created 630 atoms create_atoms CPU = 0.000185966 secs 630 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 20 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1226 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4854.1167 0 -4854.1167 -3696.9113 386 0 -4937.2462 0 -4937.2462 -67198.543 Loop time of 2.75085 on 1 procs for 386 steps with 1226 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 = -4854.11670223 -4937.24143541 -4937.24615109 Force two-norm initial, final = 17.447 0.248517 Force max component initial, final = 4.60729 0.0473501 Final line search alpha, max atom move = 0.954485 0.045195 Iterations, force evaluations = 386 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6723 | 2.6723 | 2.6723 | 0.0 | 97.14 Neigh | 0.031129 | 0.031129 | 0.031129 | 0.0 | 1.13 Comm | 0.027979 | 0.027979 | 0.027979 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01945 | | | 0.71 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 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: 186296 ave 186296 max 186296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186296 Ave neighs/atom = 151.954 Neighbor list builds = 6 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386 0 -4937.2462 0 -4937.2462 -67198.543 15277.709 436 0 -4957.6201 0 -4957.6201 -7164.8057 14569.938 Loop time of 0.174595 on 1 procs for 50 steps with 1226 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4937.24615109 -4957.61783988 -4957.62011699 Force two-norm initial, final = 970.775 9.5243 Force max component initial, final = 860.996 7.86591 Final line search alpha, max atom move = 0.000260735 0.00205092 Iterations, force evaluations = 50 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.163 | 0.163 | 0.163 | 0.0 | 93.36 Neigh | 0.0041091 | 0.0041091 | 0.0041091 | 0.0 | 2.35 Comm | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005744 | | | 3.29 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 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: 192412 ave 192412 max 192412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192412 Ave neighs/atom = 156.943 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.202 | 5.202 | 5.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4957.6201 0 -4957.6201 -7164.8057 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6232 ave 6232 max 6232 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: 193448 ave 193448 max 193448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193448 Ave neighs/atom = 157.788 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.202 | 5.202 | 5.202 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 -4957.6201 -4957.6201 30.900721 74.623612 6.3184829 -7164.8057 -7164.8057 827.24815 -22551.627 229.96185 2.1906534 3141.3424 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6232 ave 6232 max 6232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96724 ave 96724 max 96724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193448 ave 193448 max 193448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193448 Ave neighs/atom = 157.788 Neighbor list builds = 0 Dangerous builds = 0 1226 -4957.62011699188 eV 2.19065335186227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03