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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -71.3389 0) to (71.3348 71.3389 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69767 5.69767 4.03208 Created 1253 atoms create_atoms CPU = 0.000311852 secs 1253 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69767 5.69767 4.03208 Created 1253 atoms create_atoms CPU = 0.000212908 secs 1253 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2476 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8274.0564 0 -8274.0564 118.37298 270 0 -8305.9007 0 -8305.9007 -6800.4186 Loop time of 4.48738 on 1 procs for 270 steps with 2476 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8274.05638612 -8305.90074309 -8305.90074309 Force two-norm initial, final = 26.8584 7.87351e-06 Force max component initial, final = 4.62248 1.59244e-06 Final line search alpha, max atom move = 1 1.59244e-06 Iterations, force evaluations = 270 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4202 | 4.4202 | 4.4202 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02712 | | | 0.60 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14049 ave 14049 max 14049 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: 325552 ave 325552 max 325552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325552 Ave neighs/atom = 131.483 Neighbor list builds = 0 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 : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270 0 -8305.9007 0 -8305.9007 -6800.4186 41038.094 1270 0 -8306.2057 0 -8306.2057 -2737.0044 40828.186 Loop time of 17.2842 on 1 procs for 1000 steps with 2476 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 = -8305.90074309 -8306.20569898 -8306.20569898 Force two-norm initial, final = 168.082 0.00188939 Force max component initial, final = 121.45 0.00123406 Final line search alpha, max atom move = 0.507907 0.000626789 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.625 | 16.625 | 16.625 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.82 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5174 | | | 2.99 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13902 ave 13902 max 13902 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: 267144 ave 267144 max 267144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267144 Ave neighs/atom = 107.893 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 9.099 | 9.099 | 9.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8306.2057 0 -8306.2057 -2737.0044 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13927 ave 13927 max 13927 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: 282720 ave 282720 max 282720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282720 Ave neighs/atom = 114.184 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) = 9.099 | 9.099 | 9.099 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 -8306.2057 -8306.2057 71.16065 142.67771 4.0212774 -2737.0044 -2737.0044 0.017191802 -8211.0788 0.04829719 2.6134148 250.81202 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13927 ave 13927 max 13927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141360 ave 141360 max 141360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282720 ave 282720 max 282720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282720 Ave neighs/atom = 114.184 Neighbor list builds = 0 Dangerous builds = 0 2476 -8306.20569898317 eV 2.6134147626501 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21