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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -48.9428 0) to (59.9375 48.9428 9.92092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74743 6.03354 6.61395 Created 1755 atoms create_atoms CPU = 0.000777006 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74743 6.03354 6.61395 Created 1755 atoms create_atoms CPU = 0.000643015 secs 1755 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 24 3 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.608 | 6.608 | 6.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12296.63 0 -12296.63 -474.24696 54 0 -12356.673 0 -12356.673 -3929.7738 Loop time of 1.04641 on 1 procs for 54 steps with 3456 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12296.6302972 -12356.6622404 -12356.6727787 Force two-norm initial, final = 27.4678 0.219545 Force max component initial, final = 3.88317 0.0164568 Final line search alpha, max atom move = 1 0.0164568 Iterations, force evaluations = 54 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 97.60 Neigh | 0.011092 | 0.011092 | 0.011092 | 0.0 | 1.06 Comm | 0.0066078 | 0.0066078 | 0.0066078 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007415 | | | 0.71 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10689 ave 10689 max 10689 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: 483454 ave 483454 max 483454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483454 Ave neighs/atom = 139.888 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.608 | 6.608 | 6.608 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -12356.673 0 -12356.673 -3929.7738 58206.212 58 0 -12357.127 0 -12357.127 63.213298 57899.561 Loop time of 0.0839422 on 1 procs for 4 steps with 3456 atoms 107.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12356.6727787 -12357.12669 -12357.1270536 Force two-norm initial, final = 228.985 0.270062 Force max component initial, final = 169.803 0.059158 Final line search alpha, max atom move = 0.000451175 2.66906e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081551 | 0.081551 | 0.081551 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00193 | | | 2.30 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10312 ave 10312 max 10312 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: 482654 ave 482654 max 482654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482654 Ave neighs/atom = 139.657 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.742 | 6.742 | 6.742 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12357.127 0 -12357.127 63.213298 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10314 ave 10314 max 10314 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: 483084 ave 483084 max 483084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483084 Ave neighs/atom = 139.781 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) = 6.742 | 6.742 | 6.742 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 -12357.127 -12357.127 59.796426 97.885597 9.8919349 63.213298 63.213298 -1.6331474 191.96348 -0.69043385 2.5418458 2329.4029 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3456 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 | | 1.192e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10314 ave 10314 max 10314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241542 ave 241542 max 241542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483084 ave 483084 max 483084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483084 Ave neighs/atom = 139.781 Neighbor list builds = 0 Dangerous builds = 0 3456 -12357.1270535941 eV 2.54184583992724 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01