LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -67.2173 0) to (67.2132 67.2173 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83359 5.83359 4.12887 Created 1062 atoms create_atoms CPU = 0.000443935 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83359 5.83359 4.12887 Created 1062 atoms create_atoms CPU = 0.000339031 secs 1062 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2092 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.935 | 9.935 | 9.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7727.9414 0 -7727.9414 -7693.5653 295 0 -7760.863 0 -7760.863 -12646.558 Loop time of 7.65865 on 1 procs for 295 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7727.94143468 -7760.8629543 -7760.8629543 Force two-norm initial, final = 16.5165 1.42649e-05 Force max component initial, final = 3.30817 2.84735e-06 Final line search alpha, max atom move = 1 2.84735e-06 Iterations, force evaluations = 295 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5314 | 7.5314 | 7.5314 | 0.0 | 98.34 Neigh | 0.0559 | 0.0559 | 0.0559 | 0.0 | 0.73 Comm | 0.046462 | 0.046462 | 0.046462 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02487 | | | 0.32 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14237 ave 14237 max 14237 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: 373812 ave 373812 max 373812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373812 Ave neighs/atom = 178.686 Neighbor list builds = 6 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 : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.935 | 9.935 | 9.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295 0 -7760.863 0 -7760.863 -12646.558 37307.542 1295 0 -7762.1103 0 -7762.1103 -2624.0886 36939.086 Loop time of 27.9085 on 1 procs for 1000 steps with 2092 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7760.8629543 -7762.11031191 -7762.11031208 Force two-norm initial, final = 353.03 0.0416346 Force max component initial, final = 253.787 0.0316959 Final line search alpha, max atom move = 0.0206058 0.000653119 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.311 | 27.311 | 27.311 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4658 | | | 1.67 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13053 ave 13053 max 13053 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: 372448 ave 372448 max 372448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372448 Ave neighs/atom = 178.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.437 | 9.437 | 9.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7762.1103 0 -7762.1103 -2624.0886 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13083 ave 13083 max 13083 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: 385152 ave 385152 max 385152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385152 Ave neighs/atom = 184.107 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.437 | 9.437 | 9.437 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 -7762.1103 -7762.1103 66.94883 134.43457 4.1042346 -2624.0886 -2624.0886 -0.67196809 -7870.2272 -1.3665584 2.6449008 187.39594 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13083 ave 13083 max 13083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192576 ave 192576 max 192576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385152 ave 385152 max 385152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385152 Ave neighs/atom = 184.107 Neighbor list builds = 0 Dangerous builds = 0 2092 -7762.11031208348 eV 2.64490076905664 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35