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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -62.432 0) to (31.2142 62.432 3.65334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70351 4.70351 3.65334 Created 586 atoms create_atoms CPU = 0.000303984 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70351 4.70351 3.65334 Created 586 atoms create_atoms CPU = 0.000172138 secs 586 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 29 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1160 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.488 | 5.488 | 5.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3757.0156 0 -3757.0156 1366.4638 24 0 -3775.841 0 -3775.841 -4898.8956 Loop time of 0.212884 on 1 procs for 24 steps with 1160 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3757.015593 -3775.8372904 -3775.84099042 Force two-norm initial, final = 28.5347 0.224806 Force max component initial, final = 6.9576 0.0548149 Final line search alpha, max atom move = 1 0.0548149 Iterations, force evaluations = 24 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2087 | 0.2087 | 0.2087 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028193 | 0.0028193 | 0.0028193 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001364 | | | 0.64 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11140 ave 11140 max 11140 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: 258600 ave 258600 max 258600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258600 Ave neighs/atom = 222.931 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.489 | 5.489 | 5.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -3775.841 0 -3775.841 -4898.8956 14239.016 27 0 -3775.9147 0 -3775.9147 -878.1023 14195.048 Loop time of 0.026891 on 1 procs for 3 steps with 1160 atoms 111.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3775.84099042 -3775.91118734 -3775.91472325 Force two-norm initial, final = 60.1257 2.19278 Force max component initial, final = 51.3372 1.59998 Final line search alpha, max atom move = 0.000210504 0.000336804 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025724 | 0.025724 | 0.025724 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000319 | 0.000319 | 0.000319 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008478 | | | 3.15 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11212 ave 11212 max 11212 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: 258816 ave 258816 max 258816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258816 Ave neighs/atom = 223.117 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.627 | 5.627 | 5.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3775.9147 0 -3775.9147 -878.1023 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11266 ave 11266 max 11266 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: 258952 ave 258952 max 258952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258952 Ave neighs/atom = 223.234 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) = 5.627 | 5.627 | 5.627 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 -3775.9147 -3775.9147 31.127757 124.86405 3.6521753 -878.1023 -878.1023 166.39069 -2981.2278 180.53023 2.3116354 480.72877 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11266 ave 11266 max 11266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129476 ave 129476 max 129476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258952 ave 258952 max 258952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258952 Ave neighs/atom = 223.234 Neighbor list builds = 0 Dangerous builds = 0 1160 -3775.91472324753 eV 2.3116354187224 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00