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 = 3.52 3.52 3.52 Created orthogonal box = (0 -46.1679 0) to (32.6431 46.1679 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07314 5.90474 4.97803 Created 695 atoms create_atoms CPU = 0.000579834 secs 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07314 5.90474 4.97803 Created 695 atoms create_atoms CPU = 0.000457048 secs 695 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 27 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1359 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.077 | 5.077 | 5.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5955.7167 0 -5955.7167 4807247.6 15 0 -6050.8066 0 -6050.8066 -91066.441 Loop time of 0.306732 on 1 procs for 15 steps with 1359 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5955.7166534 -6050.80431495 -6050.80662023 Force two-norm initial, final = 14018.5 318.653 Force max component initial, final = 3504.68 51.7847 Final line search alpha, max atom move = 5.60442e-07 2.90224e-05 Iterations, force evaluations = 15 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29956 | 0.29956 | 0.29956 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043056 | 0.0043056 | 0.0043056 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002868 | | | 0.93 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 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: 178646 ave 178646 max 178646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178646 Ave neighs/atom = 131.454 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.077 | 5.077 | 5.077 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -6050.8066 0 -6050.8066 -91066.441 15004.431 16 0 -6050.8082 0 -6050.8082 27404.687 15004.405 Loop time of 0.040158 on 1 procs for 1 steps with 1359 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 = -6050.80662023 -6050.80662023 -6050.80819438 Force two-norm initial, final = 1582.1 744.221 Force max component initial, final = 1449.45 469.104 Final line search alpha, max atom move = 1.078e-08 5.05692e-06 Iterations, force evaluations = 1 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038111 | 0.038111 | 0.038111 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001581 | | | 3.94 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6911 ave 6911 max 6911 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: 178958 ave 178958 max 178958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178958 Ave neighs/atom = 131.684 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.215 | 5.215 | 5.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6050.8082 0 -6050.8082 27404.687 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1359 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: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6911 ave 6911 max 6911 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: 178958 ave 178958 max 178958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178958 Ave neighs/atom = 131.684 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) = 5.215 | 5.215 | 5.215 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 -6050.8082 -6050.8082 32.643121 92.335774 4.9780253 27404.687 27404.687 -49339.687 181644.77 -50091.02 2.2753972 805.13731 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1359 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: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6911 ave 6911 max 6911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89479 ave 89479 max 89479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178958 ave 178958 max 178958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178958 Ave neighs/atom = 131.684 Neighbor list builds = 0 Dangerous builds = 0 1359 -6050.80819438429 eV 2.27539724669081 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00