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 = 3.615 3.615 3.615 Created orthogonal box = (0 -54.5889 0) to (38.5976 54.5889 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09436 6.22464 5.11238 Created 916 atoms create_atoms CPU = 0.000487089 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09436 6.22464 5.11238 Created 916 atoms create_atoms CPU = 0.000370979 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 13 34 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 13 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.164 | 5.164 | 5.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6338.8138 0 -6338.8138 5853.767 42 0 -6374.368 0 -6374.368 494.00547 Loop time of 0.190118 on 1 procs for 42 steps with 1816 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 = -6338.81380326 -6374.36198309 -6374.36796064 Force two-norm initial, final = 31.2917 0.253168 Force max component initial, final = 6.51196 0.0502138 Final line search alpha, max atom move = 1 0.0502138 Iterations, force evaluations = 42 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1804 | 0.1804 | 0.1804 | 0.0 | 94.89 Neigh | 0.0039501 | 0.0039501 | 0.0039501 | 0.0 | 2.08 Comm | 0.003159 | 0.003159 | 0.003159 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002609 | | | 1.37 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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: 155720 ave 155720 max 155720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155720 Ave neighs/atom = 85.7489 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.164 | 5.164 | 5.164 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -6374.368 0 -6374.368 494.00547 21543.613 45 0 -6374.4001 0 -6374.4001 -517.34516 21558.009 Loop time of 0.021734 on 1 procs for 3 steps with 1816 atoms 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6374.36796064 -6374.39958111 -6374.40006898 Force two-norm initial, final = 39.3284 0.284064 Force max component initial, final = 38.9675 0.117723 Final line search alpha, max atom move = 0.000150274 1.76908e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020478 | 0.020478 | 0.020478 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009782 | | | 4.50 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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: 156072 ave 156072 max 156072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156072 Ave neighs/atom = 85.9427 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 13 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.302 | 5.302 | 5.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6374.4001 0 -6374.4001 -517.34516 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 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: 156064 ave 156064 max 156064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156064 Ave neighs/atom = 85.9383 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) = 5.302 | 5.302 | 5.302 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 -6374.4001 -6374.4001 38.656832 109.17784 5.1079647 -517.34516 -517.34516 -2.6708265 -1540.6231 -8.7415614 2.365166 662.83539 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78032 ave 78032 max 78032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156064 ave 156064 max 156064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156064 Ave neighs/atom = 85.9383 Neighbor list builds = 0 Dangerous builds = 0 1816 -6374.4000689776 eV 2.36516596844592 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00