LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-700-g901ed98d31) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task ### LAMMPS input file units metal dimension 3 boundary p p p atom_style charge read_data data.NaPO3 Reading data file ... orthogonal box = (0 0 0) to (34.33782 34.33782 34.33782) 1 by 1 by 1 MPI processor grid reading atoms ... 3000 atoms reading velocities ... 3000 velocities read_data CPU = 0.019 seconds pair_style hybrid/overlay coul/dsf 0.2 12.0 table spline 20000 buck 7.0 nb3b/screened pair_coeff * * coul/dsf pair_coeff 1 3 table Table_NP.dat Pair_P-O 7.0 WARNING: 1 of 4995 force values in table Pair_P-O are inconsistent with -dE/dr. WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) pair_coeff 2 3 table Table_NP.dat Pair_Na-O 7.0 WARNING: 2 of 4995 force values in table Pair_Na-O are inconsistent with -dE/dr. WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) pair_coeff 3 3 table Table_NP.dat Pair_O-O 7.0 # pair Buckingham pair_coeff 1 1 buck 5.093669 0.905598 0.0 # shrm pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O Reading nb3b/screened potential file PSiO.nb3b.screened with DATE: 2023-10-30 neighbor 1.0 bin neigh_modify every 10 delay 10 check no timestep 0.002 thermo 100 thermo_style custom step density lx press pe evdwl ecoul temp #dump 2 all custom 10000 NaPO3-melt.lammpstrj id type element x y z #dump_modify 2 element P Na O variable temp equal 2500 fix 1 all npt temp ${temp} ${temp} $(100*dt) iso 1 1 $(1000*dt) fix 1 all npt temp 2500 ${temp} $(100*dt) iso 1 1 $(1000*dt) fix 1 all npt temp 2500 2500 $(100*dt) iso 1 1 $(1000*dt) fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 $(1000*dt) fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 2 run 1000 Neighbor list info ... update: every = 10 steps, delay = 10 steps, check = no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 6 6 6 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair coul/dsf, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair table, perpetual, skip from (5) attributes: half, newton on, cut 8 pair build: skip stencil: none bin: none (3) pair buck, perpetual, skip from (5) attributes: half, newton on, cut 8 pair build: skip stencil: none bin: none (4) pair nb3b/screened, perpetual, skip from (6) attributes: full, newton on, cut 4.3 pair build: skip stencil: none bin: none (5) neighbor class addition, perpetual, trim from (1) attributes: half, newton on, cut 8 pair build: trim stencil: none bin: none (6) neighbor class addition, perpetual attributes: full, newton on, cut 4.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.11 | 12.11 Mbytes Step Density Lx Press PotEng E_vdwl E_coul Temp 0 2.509108 34.33782 46464.417 -50581.248 2292.3853 -52873.634 2500 100 2.4533672 34.595928 33156.229 -50182.221 2373.5614 -52555.782 1666.1883 200 2.3649528 35.021791 29182.391 -50158.578 2367.6353 -52526.213 1885.4424 300 2.2932707 35.382952 14450.387 -50100.892 2239.9823 -52340.875 2045.1557 400 2.2282371 35.723887 16680.683 -50048.753 2281.6385 -52330.392 2257.1768 500 2.1753698 36.010969 15871.062 -49981.163 2285.6757 -52266.839 2396.7925 600 2.1285968 36.272824 15066.532 -49934.767 2282.4577 -52217.225 2540.7515 700 2.0841139 36.529076 7572.3436 -49895.93 2222.7473 -52118.677 2577.5774 800 2.0485057 36.739517 6642.7187 -49870.601 2230.3801 -52100.981 2556.7855 900 2.0180051 36.923689 8318.7918 -49890.3 2255.1538 -52145.454 2538.111 1000 1.990678 37.091879 7724.2804 -49928.89 2250.855 -52179.745 2492.3778 Loop time of 30.3284 on 1 procs for 1000 steps with 3000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 32.972 timesteps/s, 98.917 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.347 | 27.347 | 27.347 | 0.0 | 90.17 Neigh | 2.8101 | 2.8101 | 2.8101 | 0.0 | 9.27 Comm | 0.067332 | 0.067332 | 0.067332 | 0.0 | 0.22 Output | 0.00047847 | 0.00047847 | 0.00047847 | 0.0 | 0.00 Modify | 0.087652 | 0.087652 | 0.087652 | 0.0 | 0.29 Other | | 0.01585 | | | 0.05 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11846 ave 11846 max 11846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811471 ave 811471 max 811471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811471 Ave neighs/atom = 270.49033 Neighbor list builds = 100 Dangerous builds not checked Total wall time: 0:00:30