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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -60.8865 0) to (43.0504 60.8865 5.70216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79743 5.87462 5.70216 Created 916 atoms create_atoms CPU = 0.0004282 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79743 5.87462 5.70216 Created 916 atoms create_atoms CPU = 0.000324965 secs 916 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 29 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6042.8146 0 -6042.8146 1384.4259 25 0 -6063.1541 0 -6063.1541 -3038.4574 Loop time of 0.245258 on 1 procs for 25 steps with 1808 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6042.81463981 -6063.14951059 -6063.15411879 Force two-norm initial, final = 23.9468 0.16759 Force max component initial, final = 4.96571 0.019559 Final line search alpha, max atom move = 1 0.019559 Iterations, force evaluations = 25 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24092 | 0.24092 | 0.24092 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001825 | | | 0.74 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10500 ave 10500 max 10500 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: 314688 ave 314688 max 314688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314688 Ave neighs/atom = 174.053 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -6063.1541 0 -6063.1541 -3038.4574 29892.864 27 0 -6063.1909 0 -6063.1909 -1346.4242 29831.832 Loop time of 0.0322959 on 1 procs for 2 steps with 1808 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6063.15411879 -6063.1878472 -6063.19086639 Force two-norm initial, final = 48.4263 5.42536 Force max component initial, final = 42.3242 5.42224 Final line search alpha, max atom move = 8.28507e-05 0.000449236 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031309 | 0.031309 | 0.031309 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007417 | | | 2.30 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10518 ave 10518 max 10518 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: 313664 ave 313664 max 313664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313664 Ave neighs/atom = 173.487 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.121 | 6.121 | 6.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6063.1909 0 -6063.1909 -1346.4242 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1808 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 | | 1.192e-06 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10518 ave 10518 max 10518 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: 313816 ave 313816 max 313816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313816 Ave neighs/atom = 173.571 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) = 6.121 | 6.121 | 6.121 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 -6063.1909 -6063.1909 42.985975 121.77295 5.6990482 -1346.4242 -1346.4242 2.1140972 -4332.4395 291.05288 2.6800758 913.95935 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10518 ave 10518 max 10518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156908 ave 156908 max 156908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313816 ave 313816 max 313816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313816 Ave neighs/atom = 173.571 Neighbor list builds = 0 Dangerous builds = 0 1808 -6063.19086638623 eV 2.68007576705982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00