LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -59.372302 0.0000000) to (29.684578 59.372302 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3359496 4.3359496 3.1465590 Created 357 atoms create_atoms CPU = 0.001 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3359496 4.3359496 3.1465590 Created 357 atoms create_atoms CPU = 0.000 seconds 357 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 ghost atom cutoff = 8 binsize = 4, bins = 8 30 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 708 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4680.1868 0 -4680.1868 46728.552 40 0 -4800.0241 0 -4800.0241 -7848.7887 Loop time of 1.94349 on 1 procs for 40 steps with 708 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4680.18681861212 -4800.01943284981 -4800.02406402061 Force two-norm initial, final = 237.47195 0.42200772 Force max component initial, final = 72.954163 0.11387134 Final line search alpha, max atom move = 0.34604443 0.039404542 Iterations, force evaluations = 40 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9357 | 1.9357 | 1.9357 | 0.0 | 99.60 Neigh | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 0.13 Comm | 0.0035852 | 0.0035852 | 0.0035852 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001718 | | | 0.09 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6716.00 ave 6716 max 6716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96184.0 ave 96184 max 96184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96184 Ave neighs/atom = 135.85311 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.558 | 4.558 | 4.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4800.0241 0 -4800.0241 -7848.7887 11091.254 43 0 -4800.1112 0 -4800.1112 -332.5874 11059.348 Loop time of 0.133609 on 1 procs for 3 steps with 708 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4800.02406402061 -4800.11113705813 -4800.11120803537 Force two-norm initial, final = 85.335794 0.45460818 Force max component initial, final = 60.772545 0.12505066 Final line search alpha, max atom move = 0.00090330134 0.00011295843 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13278 | 0.13278 | 0.13278 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002199 | 0.0002199 | 0.0002199 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006086 | | | 0.46 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6702.00 ave 6702 max 6702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96178.0 ave 96178 max 96178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96178 Ave neighs/atom = 135.84463 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 ghost atom cutoff = 8 binsize = 4, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.696 | 4.696 | 4.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4800.1112 0 -4800.1112 -332.5874 Loop time of 2.30013e-06 on 1 procs for 0 steps with 708 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6720.00 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96228.0 ave 96228 max 96228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96228 Ave neighs/atom = 135.91525 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) = 4.696 | 4.696 | 4.696 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 -4800.1112 -4800.1112 29.638972 118.7446 3.1423352 -332.5874 -332.5874 6.1903373 -985.86066 -18.09187 2.4611674 304.67938 Loop time of 2.40002e-06 on 1 procs for 0 steps with 708 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6720.00 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48114.0 ave 48114 max 48114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96228.0 ave 96228 max 96228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96228 Ave neighs/atom = 135.91525 Neighbor list builds = 0 Dangerous builds = 0 708 -4800.11120803537 eV 2.46116738047093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02