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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -36.8506 0) to (31.9105 36.8506 6.25816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72752 5.66877 6.25816 Created 628 atoms create_atoms CPU = 0.000455856 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72752 5.66877 6.25816 Created 627 atoms create_atoms CPU = 0.000334978 secs 627 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 15 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1232 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.314 | 6.314 | 6.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4200.3398 0 -4200.3398 7362.5461 93 0 -4268.3246 0 -4268.3246 -10368.223 Loop time of 1.74092 on 1 procs for 93 steps with 1232 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 = -4200.33978125 -4268.32051642 -4268.32459003 Force two-norm initial, final = 58.5267 0.253523 Force max component initial, final = 9.92192 0.0611528 Final line search alpha, max atom move = 1 0.0611528 Iterations, force evaluations = 93 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7017 | 1.7017 | 1.7017 | 0.0 | 97.75 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 1.32 Comm | 0.010894 | 0.010894 | 0.010894 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005312 | | | 0.31 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10116 ave 10116 max 10116 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: 472162 ave 472162 max 472162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472162 Ave neighs/atom = 383.248 Neighbor list builds = 2 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4268.3246 0 -4268.3246 -10368.223 14718.193 96 0 -4268.4028 0 -4268.4028 -6127.2339 14669.644 Loop time of 0.063045 on 1 procs for 3 steps with 1232 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4268.32459003 -4268.4028101 -4268.40281812 Force two-norm initial, final = 67.4848 0.438634 Force max component initial, final = 48.6993 0.34324 Final line search alpha, max atom move = 0.00434931 0.00149285 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061738 | 0.061738 | 0.061738 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009687 | | | 1.54 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10125 ave 10125 max 10125 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: 471864 ave 471864 max 471864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471864 Ave neighs/atom = 383.006 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.452 | 6.452 | 6.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4268.4028 0 -4268.4028 -6127.2339 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10137 ave 10137 max 10137 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: 472484 ave 472484 max 472484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472484 Ave neighs/atom = 383.51 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) = 6.452 | 6.452 | 6.452 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 -4268.4028 -4268.4028 31.858225 73.701278 6.2477404 -6127.2339 -6127.2339 37.426302 -18417.337 -1.7911445 2.3185596 946.32941 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10137 ave 10137 max 10137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236242 ave 236242 max 236242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472484 ave 472484 max 472484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472484 Ave neighs/atom = 383.51 Neighbor list builds = 0 Dangerous builds = 0 1232 -4268.40281811853 eV 2.3185595952808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01