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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -44.33 0) to (27.1447 44.33 6.89477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37818 4.28973 4.59651 Created 749 atoms create_atoms CPU = 0.00031805 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37818 4.28973 4.59651 Created 749 atoms create_atoms CPU = 0.000255823 secs 749 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 24 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1476 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5776.101 0 -5776.101 39214.667 111 0 -6059.1911 0 -6059.1911 -8708.5065 Loop time of 1.22075 on 1 procs for 111 steps with 1476 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 = -5776.10095572 -6059.18541629 -6059.19105139 Force two-norm initial, final = 429.22 0.352232 Force max component initial, final = 87.9724 0.100627 Final line search alpha, max atom move = 1 0.100627 Iterations, force evaluations = 111 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 97.29 Neigh | 0.01384 | 0.01384 | 0.01384 | 0.0 | 1.13 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007567 | | | 0.62 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 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: 245116 ave 245116 max 245116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245116 Ave neighs/atom = 166.068 Neighbor list builds = 2 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -6059.1911 0 -6059.1911 -8708.5065 16593.32 114 0 -6059.3327 0 -6059.3327 -2206.0002 16533.99 Loop time of 0.0259461 on 1 procs for 3 steps with 1476 atoms 115.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6059.19105139 -6059.33230307 -6059.3326843 Force two-norm initial, final = 110.723 0.461094 Force max component initial, final = 84.486 0.111722 Final line search alpha, max atom move = 0.000330611 3.69366e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025063 | 0.025063 | 0.025063 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006742 | | | 2.60 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 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: 244970 ave 244970 max 244970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244970 Ave neighs/atom = 165.969 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6059.3327 0 -6059.3327 -2206.0002 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1476 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 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: 245088 ave 245088 max 245088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245088 Ave neighs/atom = 166.049 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) = 5.666 | 5.666 | 5.666 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 -6059.3327 -6059.3327 27.087289 88.659989 6.8846913 -2206.0002 -2206.0002 3.4021499 -6617.8465 -3.5562648 2.2511652 1078.3555 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1476 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122544 ave 122544 max 122544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245088 ave 245088 max 245088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245088 Ave neighs/atom = 166.049 Neighbor list builds = 0 Dangerous builds = 0 1476 -6059.33268429908 eV 2.25116522743892 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01