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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -61.6357 0) to (43.5801 61.6357 5.77233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.88108 5.94691 5.77233 Created 916 atoms create_atoms CPU = 0.000637054 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.88108 5.94691 5.77233 Created 916 atoms create_atoms CPU = 0.000514984 secs 916 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 21 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6450.9436 0 -6450.9436 -819.52348 19 0 -6463.6038 0 -6463.6038 -4769.4722 Loop time of 0.622708 on 1 procs for 19 steps with 1808 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 = -6450.94356947 -6463.59826026 -6463.60379157 Force two-norm initial, final = 11.0127 0.134563 Force max component initial, final = 2.12046 0.0111991 Final line search alpha, max atom move = 1 0.0111991 Iterations, force evaluations = 19 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61811 | 0.61811 | 0.61811 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030689 | 0.0030689 | 0.0030689 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001534 | | | 0.25 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15777 ave 15777 max 15777 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: 768448 ave 768448 max 768448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768448 Ave neighs/atom = 425.027 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -6463.6038 0 -6463.6038 -4769.4722 31010.05 22 0 -6463.7753 0 -6463.7753 -877.03003 30881.11 Loop time of 0.116397 on 1 procs for 3 steps with 1808 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6463.60379157 -6463.77200317 -6463.77526868 Force two-norm initial, final = 116.174 4.24814 Force max component initial, final = 88.7391 3.95809 Final line search alpha, max atom move = 7.00063e-05 0.000277091 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11463 | 0.11463 | 0.11463 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001292 | | | 1.11 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15832 ave 15832 max 15832 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: 770624 ave 770624 max 770624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770624 Ave neighs/atom = 426.23 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6463.7753 0 -6463.7753 -877.03003 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15843 ave 15843 max 15843 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: 771248 ave 771248 max 771248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771248 Ave neighs/atom = 426.575 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) = 11.02 | 11.02 | 11.02 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 -6463.7753 -6463.7753 43.503296 123.27144 5.7584855 -877.03003 -877.03003 204.99173 -2756.6094 -79.472378 2.6539289 759.14302 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15843 ave 15843 max 15843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 385624 ave 385624 max 385624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771248 ave 771248 max 771248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771248 Ave neighs/atom = 426.575 Neighbor list builds = 0 Dangerous builds = 0 1808 -6463.77526868244 eV 2.65392886539346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01