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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -57.5227 0) to (33.2091 57.5227 4.96896) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46093 4.5787 4.96896 Created 806 atoms create_atoms CPU = 0.000422955 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46093 4.5787 4.96896 Created 806 atoms create_atoms CPU = 0.000314951 secs 806 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 23 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1608 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.19 | 7.19 | 7.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6460.3052 0 -6460.3052 25504.143 364 0 -6628.3353 0 -6628.3353 3993.2064 Loop time of 9.33202 on 1 procs for 364 steps with 1608 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 = -6460.30519279 -6628.32864804 -6628.33527255 Force two-norm initial, final = 158.733 0.369161 Force max component initial, final = 33.2823 0.0959648 Final line search alpha, max atom move = 0.428683 0.0411385 Iterations, force evaluations = 364 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1394 | 9.1394 | 9.1394 | 0.0 | 97.94 Neigh | 0.094542 | 0.094542 | 0.094542 | 0.0 | 1.01 Comm | 0.069871 | 0.069871 | 0.069871 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02821 | | | 0.30 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14444 ave 14444 max 14444 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: 612958 ave 612958 max 612958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612958 Ave neighs/atom = 381.193 Neighbor list builds = 7 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 : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.191 | 7.191 | 7.191 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364 0 -6628.3353 0 -6628.3353 3993.2064 18984.198 376 0 -6631.0819 0 -6631.0819 -6998.7072 19104.47 Loop time of 0.20465 on 1 procs for 12 steps with 1608 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6628.33527255 -6631.07952092 -6631.08186866 Force two-norm initial, final = 468.362 1.75219 Force max component initial, final = 459.076 0.929241 Final line search alpha, max atom move = 9.35181e-05 8.69008e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19953 | 0.19953 | 0.19953 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003934 | | | 1.92 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14454 ave 14454 max 14454 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: 612938 ave 612938 max 612938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612938 Ave neighs/atom = 381.18 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.329 | 7.329 | 7.329 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6631.0819 0 -6631.0819 -6998.7072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14397 ave 14397 max 14397 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: 608770 ave 608770 max 608770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608770 Ave neighs/atom = 378.588 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) = 7.329 | 7.329 | 7.329 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 -6631.0819 -6631.0819 33.049823 115.04547 5.02454 -6998.7072 -6998.7072 59.219851 -21134.143 78.80148 2.3618104 4890.9011 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304385 ave 304385 max 304385 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608770 ave 608770 max 608770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608770 Ave neighs/atom = 378.588 Neighbor list builds = 0 Dangerous builds = 0 1608 -6631.08186866242 eV 2.36181043854587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09