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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -39.8406 0) to (19.9189 39.8406 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.18702 3.18702 2.81696 Created 201 atoms create_atoms CPU = 0.000225067 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.18702 3.18702 2.81696 Created 201 atoms create_atoms CPU = 9.20296e-05 secs 201 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 ghost atom cutoff = 8 binsize = 4, bins = 5 20 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 395 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1544.7241 0 -1544.7241 15364.547 113 0 -1572.9475 0 -1572.9475 14940.111 Loop time of 0.497381 on 1 procs for 113 steps with 395 atoms 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1544.72405162 -1572.94606352 -1572.94750155 Force two-norm initial, final = 52.6716 0.129658 Force max component initial, final = 16.9424 0.0350511 Final line search alpha, max atom move = 1 0.0350511 Iterations, force evaluations = 113 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47347 | 0.47347 | 0.47347 | 0.0 | 95.19 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.31 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002615 | | | 0.53 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5293 ave 5293 max 5293 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: 69326 ave 69326 max 69326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69326 Ave neighs/atom = 175.509 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -1572.9475 0 -1572.9475 14940.111 4470.9589 199 0 -1579.4199 0 -1579.4199 9586.7557 4463.5142 Loop time of 0.267344 on 1 procs for 86 steps with 395 atoms 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1572.94750155 -1579.41940122 -1579.41986648 Force two-norm initial, final = 137.124 2.23663 Force max component initial, final = 110.552 1.14031 Final line search alpha, max atom move = 0.00040515 0.000461998 Iterations, force evaluations = 86 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25521 | 0.25521 | 0.25521 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029452 | 0.0029452 | 0.0029452 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009189 | | | 3.44 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5346 ave 5346 max 5346 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: 69432 ave 69432 max 69432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69432 Ave neighs/atom = 175.777 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 ghost atom cutoff = 8 binsize = 4, bins = 6 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1579.4199 0 -1579.4199 9586.7557 Loop time of 2.14577e-06 on 1 procs for 0 steps with 395 atoms 139.8% 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: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478 ave 5478 max 5478 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: 69996 ave 69996 max 69996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69996 Ave neighs/atom = 177.205 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) = 4.621 | 4.621 | 4.621 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 -1579.4199 -1579.4199 20.790938 79.681168 2.6943074 9586.7557 9586.7557 -427.23505 29543.994 -356.49168 2.3215604 465.57849 Loop time of 3.09944e-06 on 1 procs for 0 steps with 395 atoms 96.8% 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 | | 3.099e-06 | | |100.00 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478 ave 5478 max 5478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34998 ave 34998 max 34998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69996 ave 69996 max 69996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69996 Ave neighs/atom = 177.205 Neighbor list builds = 0 Dangerous builds = 0 395 -1579.41986648426 eV 2.32156042529689 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00