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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -63.4955 0) to (44.8956 63.4955 4.9884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09693 5.87888 4.9884 Created 1299 atoms create_atoms CPU = 0.00101995 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09693 5.87888 4.9884 Created 1299 atoms create_atoms CPU = 0.000901937 secs 1299 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 26 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2584 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 12.84 | 12.84 | 12.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10699.125 0 -10699.125 10565.19 124 0 -10799.664 0 -10799.664 -1669.6048 Loop time of 4.60321 on 1 procs for 124 steps with 2584 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 = -10699.1245651 -10799.6554215 -10799.66362 Force two-norm initial, final = 86.9696 0.388481 Force max component initial, final = 15.0815 0.0340046 Final line search alpha, max atom move = 0.965549 0.0328331 Iterations, force evaluations = 124 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5148 | 4.5148 | 4.5148 | 0.0 | 98.08 Neigh | 0.04727 | 0.04727 | 0.04727 | 0.0 | 1.03 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01422 | | | 0.31 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19156 ave 19156 max 19156 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: 988326 ave 988326 max 988326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988326 Ave neighs/atom = 382.479 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.84 | 12.84 | 12.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -10799.664 0 -10799.664 -1669.6048 28440.497 128 0 -10799.895 0 -10799.895 -4315.3129 28480.946 Loop time of 0.162652 on 1 procs for 4 steps with 2584 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10799.66362 -10799.895068 -10799.8951792 Force two-norm initial, final = 168.56 0.427819 Force max component initial, final = 164.972 0.0511566 Final line search alpha, max atom move = 0.000288609 1.47643e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1596 | 0.1596 | 0.1596 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0023 | | | 1.41 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19182 ave 19182 max 19182 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: 988368 ave 988368 max 988368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988368 Ave neighs/atom = 382.495 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10799.895 0 -10799.895 -4315.3129 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2584 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 | | 2.146e-06 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19162 ave 19162 max 19162 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: 988040 ave 988040 max 988040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988040 Ave neighs/atom = 382.368 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) = 12.35 | 12.35 | 12.35 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 -10799.895 -10799.895 45.010947 126.99091 4.982687 -4315.3129 -4315.3129 2.8851735 -12949.037 0.21361455 2.3166559 1610.8813 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19162 ave 19162 max 19162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 494020 ave 494020 max 494020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 988040 ave 988040 max 988040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988040 Ave neighs/atom = 382.368 Neighbor list builds = 0 Dangerous builds = 0 2584 -10799.8951792136 eV 2.31665591705556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05