LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -62.5927 0) to (25.5519 62.5927 8.85143) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13245 5.42438 5.90095 Created 1201 atoms create_atoms CPU = 0.00101686 secs 1201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13245 5.42438 5.90095 Created 1201 atoms create_atoms CPU = 0.000963926 secs 1201 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 34 3 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2384 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8397.3897 0 -8397.3897 1067.6356 26 0 -8422.9781 0 -8422.9781 -6562.2557 Loop time of 0.629034 on 1 procs for 26 steps with 2384 atoms 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8397.38971519 -8422.97057027 -8422.97813523 Force two-norm initial, final = 27.5879 0.28056 Force max component initial, final = 5.49651 0.0517371 Final line search alpha, max atom move = 1 0.0517371 Iterations, force evaluations = 26 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61545 | 0.61545 | 0.61545 | 0.0 | 97.84 Neigh | 0.007513 | 0.007513 | 0.007513 | 0.0 | 1.19 Comm | 0.0026069 | 0.0026069 | 0.0026069 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00346 | | | 0.55 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 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: 335072 ave 335072 max 335072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335072 Ave neighs/atom = 140.55 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -8422.9781 0 -8422.9781 -6562.2557 28313.24 29 0 -8423.1948 0 -8423.1948 -1071.4641 28200.543 Loop time of 0.0388331 on 1 procs for 3 steps with 2384 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8422.97813523 -8423.19267871 -8423.19476851 Force two-norm initial, final = 154.279 4.61685 Force max component initial, final = 116.86 4.54151 Final line search alpha, max atom move = 7.44531e-05 0.000338129 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037537 | 0.037537 | 0.037537 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001008 | | | 2.60 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 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: 336128 ave 336128 max 336128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336128 Ave neighs/atom = 140.993 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.239 | 6.239 | 6.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8423.1948 0 -8423.1948 -1071.4641 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 atoms 314.6% 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 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: 336262 ave 336262 max 336262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336262 Ave neighs/atom = 141.049 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) = 6.239 | 6.239 | 6.239 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 -8423.1948 -8423.1948 25.508889 125.18533 8.831053 -1071.4641 -1071.4641 257.58574 -3427.8819 -44.095981 2.3988806 878.09669 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 atoms 314.6% 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168131 ave 168131 max 168131 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336262 ave 336262 max 336262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336262 Ave neighs/atom = 141.049 Neighbor list builds = 0 Dangerous builds = 0 2384 -8423.20668850797 eV 2.39888056793637 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00