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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -57.0391 0) to (28.5175 57.0391 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56281 4.56281 4.03299 Created 402 atoms create_atoms CPU = 0.000189066 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56281 4.56281 4.03299 Created 402 atoms create_atoms CPU = 6.98566e-05 secs 402 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 17 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 792 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 6.651 | 6.651 | 6.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2283.2943 0 -2283.2943 985.81023 292 0 -2301.3013 0 -2301.3013 -4676.9738 Loop time of 6.04765 on 1 procs for 292 steps with 792 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 = -2283.29426772 -2301.30125854 -2301.30125854 Force two-norm initial, final = 19.5588 1.02346e-05 Force max component initial, final = 5.34791 1.55062e-06 Final line search alpha, max atom move = 1 1.55062e-06 Iterations, force evaluations = 292 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.991 | 5.991 | 5.991 | 0.0 | 99.06 Neigh | 0.0076082 | 0.0076082 | 0.0076082 | 0.0 | 0.13 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01048 | | | 0.17 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14693 ave 14693 max 14693 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: 524804 ave 524804 max 524804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524804 Ave neighs/atom = 662.631 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.651 | 6.651 | 6.651 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -2301.3013 0 -2301.3013 -4676.9738 13120.236 1292 0 -2301.4104 0 -2301.4104 -1145.518 13057.206 Loop time of 22.3408 on 1 procs for 1000 steps with 792 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 = -2301.30125854 -2301.41035802 -2301.41036046 Force two-norm initial, final = 45.4106 0.184707 Force max component initial, final = 38.6436 0.183995 Final line search alpha, max atom move = 0.0121639 0.0022381 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3371 | | | 1.51 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14681 ave 14681 max 14681 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: 524204 ave 524204 max 524204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524204 Ave neighs/atom = 661.874 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 6.789 | 6.789 | 6.789 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2301.4104 0 -2301.4104 -1145.518 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14717 ave 14717 max 14717 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: 525500 ave 525500 max 525500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525500 Ave neighs/atom = 663.51 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.789 | 6.789 | 6.789 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 -2301.4104 -2301.4104 28.325049 114.07821 4.0408889 -1145.518 -1145.518 -22.424614 -3414.0321 -0.097167028 2.495967 280.66193 Loop time of 1.19209e-06 on 1 procs for 0 steps with 792 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 | | 1.192e-06 | | |100.00 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262750 ave 262750 max 262750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525500 ave 525500 max 525500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525500 Ave neighs/atom = 663.51 Neighbor list builds = 0 Dangerous builds = 0 792 -2301.41036045699 eV 2.49596695869332 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28