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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -58.2301 0) to (29.1132 58.2301 3.61105) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92685 4.92685 3.61105 Created 522 atoms create_atoms CPU = 0.000298977 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92685 4.92685 3.61105 Created 522 atoms create_atoms CPU = 0.000174999 secs 522 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 23 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1036 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.892 | 5.892 | 5.892 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4227.4707 0 -4227.4707 14340.83 31 0 -4283.1284 0 -4283.1284 -54.043007 Loop time of 0.476924 on 1 procs for 31 steps with 1036 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4227.47065521 -4283.12487869 -4283.12835071 Force two-norm initial, final = 61.7136 0.267764 Force max component initial, final = 15.8185 0.0360489 Final line search alpha, max atom move = 1 0.0360489 Iterations, force evaluations = 31 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46177 | 0.46177 | 0.46177 | 0.0 | 96.82 Neigh | 0.0094111 | 0.0094111 | 0.0094111 | 0.0 | 1.97 Comm | 0.0041468 | 0.0041468 | 0.0041468 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0016 | | | 0.34 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13524 ave 13524 max 13524 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: 392900 ave 392900 max 392900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392900 Ave neighs/atom = 379.247 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.892 | 5.892 | 5.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -4283.1284 0 -4283.1284 -54.043007 12243.374 35 0 -4283.1809 0 -4283.1809 -1050.8124 12250.445 Loop time of 0.0693049 on 1 procs for 4 steps with 1036 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4283.12835071 -4283.18058013 -4283.18088903 Force two-norm initial, final = 28.7287 0.356257 Force max component initial, final = 21.0167 0.0488055 Final line search alpha, max atom move = 0.000225895 1.10249e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067345 | 0.067345 | 0.067345 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001437 | | | 2.07 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13510 ave 13510 max 13510 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: 392984 ave 392984 max 392984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392984 Ave neighs/atom = 379.328 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.03 | 6.03 | 6.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4283.1809 0 -4283.1809 -1050.8124 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13531 ave 13531 max 13531 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: 392944 ave 392944 max 392944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392944 Ave neighs/atom = 379.29 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) = 6.03 | 6.03 | 6.03 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 -4283.1809 -4283.1809 29.047103 116.46011 3.621361 -1050.8124 -1050.8124 -4.7967699 -3143.3916 -4.2488377 2.2774373 343.7787 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13531 ave 13531 max 13531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196472 ave 196472 max 196472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392944 ave 392944 max 392944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392944 Ave neighs/atom = 379.29 Neighbor list builds = 0 Dangerous builds = 0 1036 -4283.18088903183 eV 2.27743733957073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00