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 = 3.59279 3.59279 3.59279 Created orthogonal box = (0 -43.117 0) to (15.2429 43.117 5.08097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08097 5.98798 5.08097 Created 292 atoms create_atoms CPU = 0.00026083 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08097 5.98798 5.08097 Created 292 atoms create_atoms CPU = 0.000133038 secs 292 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 5 25 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 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 572 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1956.9806 0 -1956.9806 27548.86 75 0 -1999.9757 0 -1999.9757 992.51073 Loop time of 0.557094 on 1 procs for 75 steps with 572 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1956.98063162 -1999.97373704 -1999.97567151 Force two-norm initial, final = 68.9348 0.139368 Force max component initial, final = 18.7506 0.0193926 Final line search alpha, max atom move = 1 0.0193926 Iterations, force evaluations = 75 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54958 | 0.54958 | 0.54958 | 0.0 | 98.65 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.26 Comm | 0.0037527 | 0.0037527 | 0.0037527 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00232 | | | 0.42 Nlocal: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3880 ave 3880 max 3880 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: 75616 ave 75616 max 75616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75616 Ave neighs/atom = 132.196 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -1999.9757 0 -1999.9757 992.51073 6678.7153 76 0 -1999.9757 0 -1999.9757 907.93736 6679.1383 Loop time of 0.0129352 on 1 procs for 1 steps with 572 atoms 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.97567151 -1999.97567151 -1999.97568609 Force two-norm initial, final = 0.591731 0.186759 Force max component initial, final = 0.527516 0.124085 Final line search alpha, max atom move = 0.00189568 0.000235225 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012669 | 0.012669 | 0.012669 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001998 | | | 1.54 Nlocal: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3880 ave 3880 max 3880 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: 75576 ave 75576 max 75576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75576 Ave neighs/atom = 132.126 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1999.9757 0 -1999.9757 907.93736 Loop time of 9.53674e-07 on 1 procs for 0 steps with 572 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: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3880 ave 3880 max 3880 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: 75576 ave 75576 max 75576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75576 Ave neighs/atom = 132.126 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) = 4.658 | 4.658 | 4.658 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 -1999.9757 -1999.9757 15.243195 86.234063 5.0811918 907.93736 907.93736 -29.765777 2750.1618 3.4160772 2.3719646 342.43242 Loop time of 9.53674e-07 on 1 procs for 0 steps with 572 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: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3880 ave 3880 max 3880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37788 ave 37788 max 37788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75576 ave 75576 max 75576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75576 Ave neighs/atom = 132.126 Neighbor list builds = 0 Dangerous builds = 0 572 -1999.97568609462 eV 2.37196463498959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00