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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -59.4398 0) to (29.7183 59.4398 3.15014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34088 4.34088 3.15014 Created 357 atoms create_atoms CPU = 0.000169039 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34088 4.34088 3.15014 Created 357 atoms create_atoms CPU = 7.70092e-05 secs 357 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 = 8 30 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 6 atoms, new total = 708 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 = 8 30 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4727.8973 0 -4727.8973 19471.458 57 0 -4799.2281 0 -4799.2281 -2807.9475 Loop time of 0.23879 on 1 procs for 57 steps with 708 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4727.8972994 -4799.22428801 -4799.22806029 Force two-norm initial, final = 127.793 0.24321 Force max component initial, final = 52.6754 0.0593842 Final line search alpha, max atom move = 1 0.0593842 Iterations, force evaluations = 57 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23095 | 0.23095 | 0.23095 | 0.0 | 96.72 Neigh | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.80 Comm | 0.0040405 | 0.0040405 | 0.0040405 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001895 | | | 0.79 Nlocal: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6742 ave 6742 max 6742 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: 96764 ave 96764 max 96764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96764 Ave neighs/atom = 136.672 Neighbor list builds = 1 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4799.2281 0 -4799.2281 -2807.9475 11129.147 60 0 -4799.2664 0 -4799.2664 772.36927 11114.036 Loop time of 0.0157559 on 1 procs for 3 steps with 708 atoms 126.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4799.22806029 -4799.26597074 -4799.26644975 Force two-norm initial, final = 49.7461 0.251663 Force max component initial, final = 48.6212 0.0632975 Final line search alpha, max atom move = 0.000161981 1.0253e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014827 | 0.014827 | 0.014827 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006857 | | | 4.35 Nlocal: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7326 ave 7326 max 7326 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: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 136.881 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 = 8 30 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) = 4.702 | 4.702 | 4.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4799.2664 0 -4799.2664 772.36927 Loop time of 1.90735e-06 on 1 procs for 0 steps with 708 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 | | 1.907e-06 | | |100.00 Nlocal: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7326 ave 7326 max 7326 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: 96940 ave 96940 max 96940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96940 Ave neighs/atom = 136.921 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) = 4.702 | 4.702 | 4.702 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 -4799.2664 -4799.2664 29.726669 118.87968 3.1449804 772.36927 772.36927 -3.2104233 2322.9039 -2.5856975 2.4519566 275.89318 Loop time of 9.53674e-07 on 1 procs for 0 steps with 708 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: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96940 ave 96940 max 96940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96940 Ave neighs/atom = 136.921 Neighbor list builds = 0 Dangerous builds = 0 708 -4799.26644974507 eV 2.45195663232003 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00