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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -82.9454 0) to (41.4706 82.9454 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55791 5.55791 4.2107 Created 777 atoms create_atoms CPU = 0.000373125 secs 777 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55791 5.55791 4.2107 Created 777 atoms create_atoms CPU = 0.000228167 secs 777 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 ghost atom cutoff = 9 binsize = 4.5, bins = 10 37 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1542 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 ghost atom cutoff = 9 binsize = 4.5, bins = 10 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5725.4057 0 -5725.4057 2255.2452 338 0 -5741.3417 0 -5741.3417 -622.78644 Loop time of 6.36246 on 1 procs for 338 steps with 1542 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 = -5725.40565925 -5741.34172612 -5741.34172612 Force two-norm initial, final = 25.9985 2.59275e-05 Force max component initial, final = 7.13786 3.27679e-06 Final line search alpha, max atom move = 1 3.27679e-06 Iterations, force evaluations = 338 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2953 | 6.2953 | 6.2953 | 0.0 | 98.94 Neigh | 0.0043619 | 0.0043619 | 0.0043619 | 0.0 | 0.07 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02266 | | | 0.36 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10694 ave 10694 max 10694 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: 267210 ave 267210 max 267210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267210 Ave neighs/atom = 173.288 Neighbor list builds = 1 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 : 338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 338 0 -5741.3417 0 -5741.3417 -622.78644 28967.884 1338 0 -5741.3525 0 -5741.3525 27.930391 28919.31 Loop time of 18.964 on 1 procs for 1000 steps with 1542 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5741.34172612 -5741.35249676 -5741.35249677 Force two-norm initial, final = 18.1348 0.00721876 Force max component initial, final = 13.022 0.00630489 Final line search alpha, max atom move = 0.454704 0.00286686 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.486 | 18.486 | 18.486 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.57 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3688 | | | 1.94 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10714 ave 10714 max 10714 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: 267244 ave 267244 max 267244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267244 Ave neighs/atom = 173.31 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 ghost atom cutoff = 9 binsize = 4.5, bins = 10 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.698 | 5.698 | 5.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5741.3525 0 -5741.3525 27.930391 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10718 ave 10718 max 10718 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: 267404 ave 267404 max 267404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267404 Ave neighs/atom = 173.414 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) = 5.698 | 5.698 | 5.698 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 -5741.3525 -5741.3525 41.431974 165.89078 4.2075576 27.930391 27.930391 -0.34897564 84.032406 0.10774392 2.6708989 830.9774 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10718 ave 10718 max 10718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133702 ave 133702 max 133702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267404 ave 267404 max 267404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267404 Ave neighs/atom = 173.414 Neighbor list builds = 0 Dangerous builds = 0 1542 -5741.35249676767 eV 2.67089891502824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25