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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -35.5348 0) to (25.1244 35.5348 4.97537) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43372 5.57353 4.97537 Created 410 atoms create_atoms CPU = 0.000225067 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43372 5.57353 4.97537 Created 410 atoms create_atoms CPU = 0.000133991 secs 410 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 15 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 808 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.398 | 5.398 | 5.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3477.8441 0 -3477.8441 32074.574 43 0 -3523.8092 0 -3523.8092 -2896.5674 Loop time of 0.641052 on 1 procs for 43 steps with 808 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3477.84414343 -3523.80634993 -3523.80919151 Force two-norm initial, final = 117.751 0.172201 Force max component initial, final = 26.1427 0.0276279 Final line search alpha, max atom move = 1 0.0276279 Iterations, force evaluations = 43 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63478 | 0.63478 | 0.63478 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041199 | 0.0041199 | 0.0041199 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002153 | | | 0.34 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7685 ave 7685 max 7685 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: 258124 ave 258124 max 258124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258124 Ave neighs/atom = 319.46 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.402 | 5.402 | 5.402 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -3523.8092 0 -3523.8092 -2896.5674 8883.9382 47 0 -3523.8513 0 -3523.8513 -834.95601 8873.5164 Loop time of 0.0569019 on 1 procs for 4 steps with 808 atoms 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3523.80919151 -3523.85122111 -3523.85128153 Force two-norm initial, final = 27.04 0.197438 Force max component initial, final = 26.3131 0.0333379 Final line search alpha, max atom move = 0.000712186 2.37428e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055584 | 0.055584 | 0.055584 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000999 | | | 1.76 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 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: 260460 ave 260460 max 260460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260460 Ave neighs/atom = 322.351 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3523.8513 0 -3523.8513 -834.95601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 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: 262252 ave 262252 max 262252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262252 Ave neighs/atom = 324.569 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) = 5.54 | 5.54 | 5.54 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 -3523.8513 -3523.8513 25.054012 71.0696 4.9835016 -834.95601 -834.95601 3.8288761 -2509.4074 0.71053948 2.1910955 442.84827 Loop time of 2.14577e-06 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131126 ave 131126 max 131126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262252 ave 262252 max 262252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262252 Ave neighs/atom = 324.569 Neighbor list builds = 0 Dangerous builds = 0 808 -3523.85128152515 eV 2.19109548445542 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00