Dear All,
I want to simulate molecular diffusion properties in zeolites with lammps. I created .car and .mdf file of the structure with Material Studio and then I used them to create data file with msi2lmp and pcff. But I found the coul interaction energy obtained by Lammps and MS are very different. E-coul obtained by lammps is positive but MS is negative. A simple example about CHA zeolite is given as follows,just do minimization.The data and in files are in the attachment. Thank you very much!
Lammps results:
LAMMPS (31 Mar 2017)
units real
atom_style full
pair_style lj/class2/coul/long 12
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
kspace_style ewald 0.0001
pair_modify mix arithmetic
read_data CHA-36T.data
triclinic box = (-6.96522 2.09529 -5.05796) to (6.75128 13.9755 9.80515) with tilt (-6.85539 0.000726348 -0.00035957)
1 by 1 by 1 MPI processor grid
reading atoms …
108 atoms
scanning bonds …
2 = max bonds/atom
scanning angles …
6 = max angles/atom
scanning dihedrals …
6 = max dihedrals/atom
scanning impropers …
4 = max impropers/atom
reading bonds …
144 bonds
reading angles …
288 angles
reading dihedrals …
432 dihedrals
reading impropers …
144 impropers
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
16 = max # of 1-4 neighbors
20 = max # of special neighbors
neighbor 0.5 bin
neigh_modify delay 10
thermo_style multi
minimize 0.0001 0.005 100 500
WARNING: Resetting reneighboring criteria during minimization (…/min.cpp:168)
Ewald initialization …
WARNING: Using 12-bit tables for long-range coulomb (…/kspace.cpp:321)
G vector (1/distance) = 0.188538
estimated absolute RMS force accuracy = 0.0387266
estimated relative force accuracy = 0.000116624
KSpace vectors: actual max1d max3d = 28 2 62
kxmax kymax kzmax = 2 2 2
Neighbor list info …
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.5
ghost atom cutoff = 12.5
binsize = 6.25, bins = 4 2 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
WARNING: Inconsistent image flags (…/domain.cpp:785)
Per MPI rank memory allocation (min/avg/max) = 17.15 | 17.15 | 17.15 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 2977.5571 KinEng = 0.0000 Temp = 0.0000
PotEng = 2977.5571 E_bond = 3.2879 E_angle = 195.1358
E_dihed = -23.1013 E_impro = 1.1617 E_vdwl = -50.4755
E_coul = 3373.9913 E_long = -522.4428 Press = 31153.9109
---------------- Step 8 ----- CPU = 0.0272 (sec) ----------------
TotEng = 2943.1443 KinEng = 0.0000 Temp = 0.0000
PotEng = 2943.1443 E_bond = 3.8698 E_angle = 182.1567
E_dihed = -43.8653 E_impro = 1.5510 E_vdwl = -49.1766
E_coul = 3371.1048 E_long = -522.4960 Press = 30627.9005
Loop time of 0.027262 on 1 procs for 8 steps with 108 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2977.55711384 2943.3268794 2943.14432948
Force two-norm initial, final = 128.004 17.3911
Force max component initial, final = 16.8661 2.50815
Final line search alpha, max atom move = 0.0368907 0.0925273
Iterations, force evaluations = 8 16
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
CHA-36T.data (46.3 KB)
run_minimization.in (365 Bytes)