LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-269-g5a12c762f3-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task #CTIP potential for NiO #Contributing author: Gabriel Plummer (NASA) #Initialize units metal atom_style charge dimension 3 boundary p p p #Create Structure read_data data.ctip Reading data file ... orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478) 1 by 2 by 2 MPI processor grid reading atoms ... 1728 atoms read_data CPU = 0.007 seconds #Define Charges group type1 type 1 864 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 864 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 #Define Potential pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0 pair_coeff * * eam/fs NiO.eam.fs Ni O Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29 pair_coeff * * coul/ctip NiO.ctip Ni O Reading coul/ctip potential file NiO.ctip with DATE: 2024-09-11 fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10 #Setup timestep 0.001 thermo 100 thermo_style custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2 #Minimization fix relax all box/relax iso 0 minimize 1e-10 1e-10 100000 100000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 @Article{Gissinger24, author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, title = {Type Label Framework for Bonded Force Fields in LAMMPS}, journal = {J. Phys. Chem. B}, year = 2024, volume = 128, number = 13, pages = {3282–-3297} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 4 4 4 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair eam/fs, perpetual, trim from (2) attributes: half, newton on, cut 8 pair build: trim stencil: none bin: none (2) pair coul/ctip, perpetual, half/full from (3) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) fix qeq/ctip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies (src/min.cpp:219) Per MPI rank memory allocation (min/avg/max) = 19.71 | 19.71 | 19.71 Mbytes Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 0 0 -9633.183 24.719478 24.719478 24.719478 -1491.273 -1491.273 -1491.273 1.2374666 -1.2374666 6 0 -9633.1929 24.707505 24.707505 24.707505 0.0050498849 0.0050498856 0.0050498855 1.2410908 -1.2410908 Loop time of 0.288818 on 4 procs for 6 steps with 1728 atoms 99.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9633.18301849946 -9633.19294329957 -9633.19294333066 Force two-norm initial, final = 42.177998 0.00014286398 Force max component initial, final = 42.177998 0.00014268867 Final line search alpha, max atom move = 0.0079490643 1.1342414e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09401 | 0.095886 | 0.097631 | 0.4 | 33.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024298 | 0.004185 | 0.0060676 | 2.1 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.18779 | 0.1878 | 0.18781 | 0.0 | 65.02 Other | | 0.000945 | | | 0.33 Nlocal: 432 ave 432 max 432 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 8593 ave 8593 max 8593 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 54000 ave 54000 max 54000 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 585792 ave 585792 max 585792 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2343168 Ave neighs/atom = 1356 Neighbor list builds = 0 Dangerous builds = 0 unfix relax #Dynamics reset_timestep 0 variable T equal 1000 variable rnd equal round(random(0,999,${T})) variable rnd equal round(random(0,999,1000)) velocity all create ${T} ${rnd} mom yes rot yes velocity all create 1000 ${rnd} mom yes rot yes velocity all create 1000 233 mom yes rot yes fix npt all npt temp ${T} ${T} 0.1 iso 0 0 1 fix npt all npt temp 1000 ${T} 0.1 iso 0 0 1 fix npt all npt temp 1000 1000 0.1 iso 0 0 1 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.83 | 18.83 | 18.83 Mbytes Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 0 1000 -9633.1929 24.707505 24.707505 24.707505 15934.991 15754.787 15735.602 1.2410908 -1.2410908 100 600.77874 -9528.0602 24.816519 24.816519 24.816519 -16709.313 -15443.072 -17750.832 1.2181988 -1.2181988 200 578.84295 -9490.9794 24.812627 24.812627 24.812627 -5879.8769 -4851.4601 -6722.107 1.2254363 -1.2254363 300 694.7973 -9478.5512 24.764285 24.764285 24.764285 14639.415 13827.989 13766.766 1.2372201 -1.2372201 400 803.93731 -9462.2542 24.866629 24.866629 24.866629 -4644.2853 -6017.2884 -7744.2567 1.2086229 -1.2086229 500 893.70492 -9441.0072 24.891756 24.891756 24.891756 -5784.2232 -8219.1644 -4187.392 1.2001224 -1.2001224 600 947.21728 -9416.7532 24.863623 24.863623 24.863623 11265.076 12952.469 11331.883 1.2115124 -1.2115124 700 1040.4874 -9409.8397 24.933859 24.933859 24.933859 -6570.5926 -8532.7456 -3284.7317 1.1902794 -1.1902794 800 1037.9366 -9398.4828 24.935138 24.935138 24.935138 -4681.8675 -2576.5001 -7160.5622 1.1880324 -1.1880324 900 1049.4211 -9411.115 24.899733 24.899733 24.899733 3250.2695 8121.9274 5945.0541 1.2024086 -1.2024086 1000 964.18789 -9412.4405 24.926442 24.926442 24.926442 -7652.603 -5142.926 -8351.8839 1.1908935 -1.1908935 Loop time of 63.5378 on 4 procs for 1000 steps with 1728 atoms Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 timesteps/s, 27.196 katom-step/s 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.782 | 12.839 | 1.1 | 20.12 Neigh | 0.082989 | 0.083627 | 0.084898 | 0.3 | 0.13 Comm | 0.39773 | 0.45431 | 0.49896 | 5.5 | 0.72 Output | 0.00038299 | 0.0004067 | 0.00047658 | 0.0 | 0.00 Modify | 50.207 | 50.207 | 50.208 | 0.0 | 79.02 Other | | 0.01047 | | | 0.02 Nlocal: 432 ave 446 max 421 min Histogram: 1 0 1 0 1 0 0 0 0 1 Nghost: 8594.5 ave 8608 max 8579 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 52597 ave 54466 max 51209 min Histogram: 1 0 1 0 1 0 0 0 0 1 FullNghs: 558619 ave 576961 max 544134 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 2234476 Ave neighs/atom = 1293.0995 Neighbor list builds = 5 Dangerous builds = 0 Total wall time: 0:01:04