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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -35.6431 0) to (4.45499 35.6431 3.15015) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45499 4.45499 3.15015 Created 34 atoms create_atoms CPU = 0.000154018 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45499 4.45499 3.15015 Created 34 atoms create_atoms CPU = 4.69685e-05 secs 34 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 2 18 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 64 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 2 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -435.83993 0 -435.83993 -234.49284 1 0 -435.84014 0 -435.84014 -236.53874 Loop time of 0.000751019 on 1 procs for 1 steps with 64 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -435.839932999 -435.839932999 -435.840139975 Force two-norm initial, final = 0.0951956 0.0308378 Force max component initial, final = 0.0475672 0.0152763 Final line search alpha, max atom move = 1 0.0152763 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 4.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.456e-05 | | | 3.27 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2276 ave 2276 max 2276 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: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -435.84014 0 -435.84014 -236.53874 1000.4225 2 0 -435.84014 0 -435.84014 -85.84341 1000.3654 Loop time of 0.000829935 on 1 procs for 1 steps with 64 atoms 1204.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -435.840139975 -435.840139975 -435.840143047 Force two-norm initial, final = 0.149102 0.0332862 Force max component initial, final = 0.111386 0.0152135 Final line search alpha, max atom move = 0.00897782 0.000136584 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 4.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.512e-05 | | | 10.26 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2276 ave 2276 max 2276 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: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 2 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -435.84014 0 -435.84014 -85.84341 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2276 ave 2276 max 2276 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: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 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) = 4.534 | 4.534 | 4.534 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 -435.84014 -435.84014 4.4548518 71.286134 3.150071 -85.84341 -85.84341 -2.2672966 -275.65929 20.396357 2.7280328 2.9585304e-05 Loop time of 1.19209e-06 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2276 ave 2276 max 2276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 64 -435.8400820114 eV 2.72803280243727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00