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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -32.2832 0) to (16.1403 32.2832 2.65344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.05356 3.05356 2.65344 Created 149 atoms create_atoms CPU = 0.000160217 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.05356 3.05356 2.65344 Created 149 atoms create_atoms CPU = 4.19617e-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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 292 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.447 | 4.447 | 4.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2383.948 0 -2383.948 57097.175 56 0 -2429.3481 0 -2429.3481 -23206.777 Loop time of 0.832656 on 1 procs for 56 steps with 292 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2383.94799678 -2429.34571966 -2429.34809321 Force two-norm initial, final = 85.8798 0.295322 Force max component initial, final = 25.4722 0.0307038 Final line search alpha, max atom move = 1 0.0307038 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82697 | 0.82697 | 0.82697 | 0.0 | 99.32 Neigh | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.18 Comm | 0.0029662 | 0.0029662 | 0.0029662 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001183 | | | 0.14 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 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: 51800 ave 51800 max 51800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51800 Ave neighs/atom = 177.397 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -2429.3481 0 -2429.3481 -23206.777 2765.2016 62 0 -2429.5183 0 -2429.5183 -1525.9271 2756.5165 Loop time of 0.0521889 on 1 procs for 6 steps with 292 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2429.34809321 -2429.51782991 -2429.518279 Force two-norm initial, final = 71.7354 2.17215 Force max component initial, final = 70.9921 2.08445 Final line search alpha, max atom move = 0.000280993 0.000585715 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051576 | 0.051576 | 0.051576 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004389 | | | 0.84 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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: 51910 ave 51910 max 51910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51910 Ave neighs/atom = 177.774 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2429.5183 0 -2429.5183 -1525.9271 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 178.041 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) = 4.588 | 4.588 | 4.588 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 -2429.5183 -2429.5183 16.170811 64.566367 2.6401125 -1525.9271 -1525.9271 1213.8421 -6014.998 223.37468 2.2022928 178.56642 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25994 ave 25994 max 25994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 178.041 Neighbor list builds = 0 Dangerous builds = 0 292 -2429.51827900409 eV 2.20229283125755 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00