diff --git a/examples/log.ctip b/examples/log.ctip deleted file mode 100644 index 44db9a624e..0000000000 --- a/examples/log.ctip +++ /dev/null @@ -1,162 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-185-ge2e17b1326) -#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) - 5 by 2 by 2 MPI processor grid - reading atoms ... - 1728 atoms - read_data CPU = 0.411 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 -pair_coeff * * coul/ctip NiO.ctip Ni O -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 -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 - (../min.cpp:219) -Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.44 | 11.08 Mbytes - Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 - 0 0 -9633.183 24.719478 24.719478 24.719478 -1482.4422 -1482.4422 -1482.4422 1.2374584 -1.2374584 - 6 0 -9633.1929 24.70758 24.70758 24.70758 0.0058029496 0.0058029495 0.0058029496 1.2410596 -1.2410596 -Loop time of 0.141029 on 20 procs for 6 steps with 1728 atoms - -99.0% CPU use with 20 MPI tasks x no OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -9633.18301863317 -9633.19294375406 -9633.19294375059 - Force two-norm initial, final = 41.928235 0.00016400809 - Force max component initial, final = 41.928235 0.00016396812 - Final line search alpha, max atom move = 0.0069092778 1.1329013e-06 - Iterations, force evaluations = 6 8 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.035558 | 0.041786 | 0.051032 | 3.7 | 29.63 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00095936 | 0.010188 | 0.0164 | 7.4 | 7.22 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.087686 | 0.087716 | 0.087736 | 0.0 | 62.20 -Other | | 0.001339 | | | 0.95 - -Nlocal: 86.4 ave 108 max 72 min -Histogram: 12 0 0 0 0 0 0 0 0 8 -Nghost: 5617.4 ave 5704 max 5307 min -Histogram: 4 0 0 0 0 0 0 0 0 16 -Neighs: 10800 ave 13500 max 9000 min -Histogram: 12 0 0 0 0 0 0 0 0 8 -FullNghs: 117158 ave 146448 max 97632 min -Histogram: 12 0 0 0 0 0 0 0 0 8 - -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) = 9.149 | 9.566 | 10.2 Mbytes - Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 - 0 1000 -9633.1929 24.70758 24.70758 24.70758 15934.845 15754.643 15735.458 1.2410596 -1.2410596 - 100 600.77735 -9528.0587 24.816528 24.816528 24.816528 -16706.896 -15440.795 -17748.438 1.2181931 -1.2181931 - 200 578.84855 -9490.9798 24.812601 24.812601 24.812601 -5870.3683 -4842.0362 -6712.6896 1.2254406 -1.2254406 - 300 694.79571 -9478.5506 24.764327 24.764327 24.764327 14631.481 13819.893 13758.612 1.2372043 -1.2372043 - 400 803.94245 -9462.254 24.866657 24.866657 24.866657 -4649.2497 -6021.9034 -7748.6267 1.2086116 -1.2086116 - 500 893.70588 -9441.0062 24.891745 24.891745 24.891745 -5778.8391 -8212.3527 -4181.1625 1.2001221 -1.2001221 - 600 947.22119 -9416.7533 24.863639 24.863639 24.863639 11263.656 12950.02 11329.777 1.2115052 -1.2115052 - 700 1040.4867 -9409.838 24.933876 24.933876 24.933876 -6572.1906 -8531.0436 -3289.5795 1.1902748 -1.1902748 - 800 1037.9461 -9398.4839 24.935134 24.935134 24.935134 -4681.5289 -2573.9057 -7152.37 1.1880294 -1.1880294 - 900 1049.4492 -9411.1233 24.899755 24.899755 24.899755 3245.1762 8109.7345 5937.7248 1.2024012 -1.2024012 - 1000 964.21897 -9412.4497 24.926456 24.926456 24.926456 -7644.82 -5151.3661 -8344.385 1.1908843 -1.1908843 -Loop time of 22.2998 on 20 procs for 1000 steps with 1728 atoms - -Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s, 77.489 katom-step/s -99.7% CPU use with 20 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.0411 | 4.7454 | 5.7909 | 34.0 | 21.28 -Neigh | 0.014489 | 0.017484 | 0.022231 | 1.9 | 0.08 -Comm | 0.1939 | 1.2368 | 1.9393 | 66.5 | 5.55 -Output | 0.00054344 | 0.00056061 | 0.00086343 | 0.0 | 0.00 -Modify | 16.272 | 16.28 | 16.286 | 0.1 | 73.01 -Other | | 0.01926 | | | 0.09 - -Nlocal: 86.4 ave 113 max 67 min -Histogram: 4 3 1 3 0 3 1 1 3 1 -Nghost: 5641.65 ave 5713 max 5446 min -Histogram: 4 0 0 0 0 0 0 1 7 8 -Neighs: 10519.6 ave 13753 max 8190 min -Histogram: 4 3 0 4 0 3 1 1 3 1 -FullNghs: 111724 ave 146057 max 86634 min -Histogram: 4 3 1 3 0 3 1 1 3 1 - -Total # of neighbors = 2234476 -Ave neighs/atom = 1293.0995 -Neighbor list builds = 5 -Dangerous builds = 0