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 = 2.86 2.86 2.86 Created orthogonal box = (0 -34.7962 0) to (17.3967 34.7962 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.29127 3.29127 2.86 Created 149 atoms create_atoms CPU = 0.000188828 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.29127 3.29127 2.86 Created 149 atoms create_atoms CPU = 4.50611e-05 secs 149 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 20 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 296 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1174.3893 0 -1174.3893 93240.645 58 0 -1265.4185 0 -1265.4185 22554.945 Loop time of 0.121454 on 1 procs for 58 steps with 296 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1174.38934929 -1265.41725951 -1265.41845717 Force two-norm initial, final = 152.724 0.161155 Force max component initial, final = 55.6238 0.0462971 Final line search alpha, max atom move = 1 0.0462971 Iterations, force evaluations = 58 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11764 | 0.11764 | 0.11764 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026186 | 0.0026186 | 0.0026186 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001193 | | | 0.98 Nlocal: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3932 ave 3932 max 3932 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: 40060 ave 40060 max 40060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40060 Ave neighs/atom = 135.338 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1265.4185 0 -1265.4185 22554.945 3462.5415 990 0 -1291.8603 0 -1291.8603 -11305.76 3445.9124 Loop time of 1.00474 on 1 procs for 932 steps with 296 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1265.41845717 -1291.85902793 -1291.8603051 Force two-norm initial, final = 96.1551 3.55913 Force max component initial, final = 83.8977 2.69146 Final line search alpha, max atom move = 0.000777407 0.00209236 Iterations, force evaluations = 932 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92318 | 0.92318 | 0.92318 | 0.0 | 91.88 Neigh | 0.0024209 | 0.0024209 | 0.0024209 | 0.0 | 0.24 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05953 | | | 5.93 Nlocal: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3701 ave 3701 max 3701 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: 39610 ave 39610 max 39610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39610 Ave neighs/atom = 133.818 Neighbor list builds = 2 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1291.8603 0 -1291.8603 -11305.76 Loop time of 9.53674e-07 on 1 procs for 0 steps with 296 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: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 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: 39998 ave 39998 max 39998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39998 Ave neighs/atom = 135.128 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) = 4.576 | 4.576 | 4.576 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 -1291.8603 -1291.8603 19.467896 69.592495 2.5434478 -11305.76 -11305.76 -1400.3836 -31900.61 -616.28654 2.3919439 1459.4557 Loop time of 9.53674e-07 on 1 procs for 0 steps with 296 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: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19999 ave 19999 max 19999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39998 ave 39998 max 39998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39998 Ave neighs/atom = 135.128 Neighbor list builds = 0 Dangerous builds = 0 296 -1291.86030509879 eV 2.3919438855403 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01