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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -57.2653 0) to (20.2451 57.2653 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52139 6.07322 4.984 Created 530 atoms create_atoms CPU = 0.000343084 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52139 6.07322 4.984 Created 530 atoms create_atoms CPU = 0.00028491 secs 530 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 37 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1056 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4630.7095 0 -4630.7095 31283.197 40 0 -4697.7955 0 -4697.7955 10086.918 Loop time of 0.135809 on 1 procs for 40 steps with 1056 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4630.70945388 -4697.79105425 -4697.79550697 Force two-norm initial, final = 103.155 0.252328 Force max component initial, final = 29.1047 0.0283244 Final line search alpha, max atom move = 1 0.0283244 Iterations, force evaluations = 40 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1285 | 0.1285 | 0.1285 | 0.0 | 94.62 Neigh | 0.0028038 | 0.0028038 | 0.0028038 | 0.0 | 2.06 Comm | 0.0025902 | 0.0025902 | 0.0025902 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001917 | | | 1.41 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 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: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 86.1212 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4697.7955 0 -4697.7955 10086.918 11556.328 43 0 -4697.8562 0 -4697.8562 4907.0312 11586.502 Loop time of 0.00942802 on 1 procs for 3 steps with 1056 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 = -4697.79550697 -4697.85569197 -4697.85616296 Force two-norm initial, final = 63.9759 0.269127 Force max component initial, final = 50.7714 0.0544869 Final line search alpha, max atom move = 0.000327003 1.78174e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00875 | 0.00875 | 0.00875 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005088 | | | 5.40 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 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: 90852 ave 90852 max 90852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90852 Ave neighs/atom = 86.0341 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 7 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.78 | 4.78 | 4.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4697.8562 0 -4697.8562 4907.0312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 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: 90852 ave 90852 max 90852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90852 Ave neighs/atom = 86.0341 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) = 4.78 | 4.78 | 4.78 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 -4697.8562 -4697.8562 20.280218 114.53066 4.9883621 4907.0312 4907.0312 -7.5474878 14734.904 -6.2625722 2.3054084 358.44977 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45426 ave 45426 max 45426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90852 ave 90852 max 90852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90852 Ave neighs/atom = 86.0341 Neighbor list builds = 0 Dangerous builds = 0 1056 -4697.8561629642 eV 2.30540840351579 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00