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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -45.9508 0) to (32.4896 45.9508 5.07402) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.547 6.16365 5.07402 Created 660 atoms create_atoms CPU = 0.000534058 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.547 6.16365 5.07402 Created 660 atoms create_atoms CPU = 0.000403881 secs 660 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 8 23 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 8.23106 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1308 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 5.494 | 5.494 | 5.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4547.4391 0 -4547.4391 16957.984 70 0 -4593.3679 0 -4593.3679 1193.1246 Loop time of 2.01704 on 1 procs for 70 steps with 1308 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4547.43905694 -4593.36342032 -4593.36792786 Force two-norm initial, final = 59.2892 0.208093 Force max component initial, final = 11.2717 0.02704 Final line search alpha, max atom move = 1 0.02704 Iterations, force evaluations = 70 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9931 | 1.9931 | 1.9931 | 0.0 | 98.81 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 0.61 Comm | 0.0073843 | 0.0073843 | 0.0073843 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004156 | | | 0.21 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8545 ave 8545 max 8545 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: 260552 ave 260552 max 260552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260552 Ave neighs/atom = 199.199 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4593.3679 0 -4593.3679 1193.1246 15150.202 72 0 -4593.3869 0 -4593.3869 1749.2845 15144.153 Loop time of 0.060514 on 1 procs for 2 steps with 1308 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4593.36792786 -4593.38245355 -4593.38692974 Force two-norm initial, final = 22.9931 6.55691 Force max component initial, final = 22.7298 6.10066 Final line search alpha, max atom move = 9.39817e-05 0.000573351 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059787 | 0.059787 | 0.059787 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000551 | | | 0.91 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8552 ave 8552 max 8552 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: 260512 ave 260512 max 260512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260512 Ave neighs/atom = 199.168 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 5.632 | 5.632 | 5.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4593.3869 0 -4593.3869 1749.2845 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8560 ave 8560 max 8560 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: 260544 ave 260544 max 260544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260544 Ave neighs/atom = 199.193 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) = 5.632 | 5.632 | 5.632 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 -4593.3869 -4593.3869 32.447817 91.901526 5.0785156 1749.2845 1749.2845 -644.59059 6145.9056 -253.46151 2.3442165 630.28145 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1308 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 | | 1.907e-06 | | |100.00 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8560 ave 8560 max 8560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130272 ave 130272 max 130272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260544 ave 260544 max 260544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260544 Ave neighs/atom = 199.193 Neighbor list builds = 0 Dangerous builds = 0 1308 -4593.38692973815 eV 2.3442164644564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02