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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -38.3729 0) to (46.9925 38.3729 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98087 5.58098 5.97408 Created 1321 atoms create_atoms CPU = 0.000651121 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98087 5.58098 5.97408 Created 1321 atoms create_atoms CPU = 0.000545979 secs 1321 atoms in group lower Displacing atoms ... 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 2592 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.996 | 5.996 | 5.996 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10275.457 0 -10275.457 -5359.6766 368 0 -10446.066 0 -10446.066 -65000.181 Loop time of 5.49361 on 1 procs for 368 steps with 2592 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 = -10275.45667 -10446.057104 -10446.0657872 Force two-norm initial, final = 21.1416 0.317333 Force max component initial, final = 2.62307 0.0401821 Final line search alpha, max atom move = 0.701135 0.0281731 Iterations, force evaluations = 368 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.332 | 5.332 | 5.332 | 0.0 | 97.06 Neigh | 0.084661 | 0.084661 | 0.084661 | 0.0 | 1.54 Comm | 0.036135 | 0.036135 | 0.036135 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04081 | | | 0.74 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8031 ave 8031 max 8031 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: 355754 ave 355754 max 355754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355754 Ave neighs/atom = 137.251 Neighbor list builds = 9 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 : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.999 | 5.999 | 5.999 Mbytes Step Temp E_pair E_mol TotEng Press Volume 368 0 -10446.066 0 -10446.066 -65000.181 32318.141 431 0 -10511.335 0 -10511.335 -16412.286 31199.98 Loop time of 0.516568 on 1 procs for 63 steps with 2592 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10446.0657872 -10511.3333969 -10511.3352446 Force two-norm initial, final = 2317.12 11.2327 Force max component initial, final = 2313.91 8.3235 Final line search alpha, max atom move = 0.000135398 0.00112699 Iterations, force evaluations = 63 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47989 | 0.47989 | 0.47989 | 0.0 | 92.90 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 3.56 Comm | 0.003397 | 0.003397 | 0.003397 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01492 | | | 2.89 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 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: 363942 ave 363942 max 363942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363942 Ave neighs/atom = 140.41 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.136 | 6.136 | 6.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10511.335 0 -10511.335 -16412.286 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8021 ave 8021 max 8021 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: 367634 ave 367634 max 367634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367634 Ave neighs/atom = 141.834 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) = 6.136 | 6.136 | 6.136 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 -10511.335 -10511.335 44.33681 76.745824 9.1692776 -16412.286 -16412.286 403.27164 -49733.131 93.002465 2.3391268 7367.6157 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8021 ave 8021 max 8021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183817 ave 183817 max 183817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367634 ave 367634 max 367634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367634 Ave neighs/atom = 141.834 Neighbor list builds = 0 Dangerous builds = 0 2592 -10511.3352445943 eV 2.33912680439172 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06