Hi all
I have just built LAMMPS with the optional ewald/n package, which should support the
buck/coul pair style. Apparently it went on fine: I see it's installed when I type
"make package-status". However I get the message "ERROR: Invalid pair style" when
launch a run. If I change the pair style to buck/coul/long with the proper cutoffs,
then I get "ERROR: Invalid kspace style".
Any help?
Thanks in advance
Juanjo
Here is my script:
units metal
atom_style charge
atom_modify map array sort 0 10.0
neighbor 2.0 bin
neigh_modify delay 0 every 1 check no
boundary p p p
lattice custom 20.520 a1 1 0 0 a2 0 1.1855 0 a3 0 0 6.326 basis 0 0 0
read_data sigma5.dat
#Create groups
... 6 groups, several regions and more...
mass 1 91.22
mass 2 15.99
mass 3 91.22
mass 4 15.99
mass 5 88.91
mass 6 88.91
pair_style buck/coul long long 4.0 10.0
pair_modify shift yes
pair_coeff 1 1 0.0 10.0 0.0
pair_coeff 1 2 1502.11 0.3477 5.1
pair_coeff 1 3 0.0 10.0 0.0
pair_coeff 1 4 1502.11 0.3477 5.1
pair_coeff 1 5 0.0 10.0 0.0
pair_coeff 1 6 0.0 10.0 0.0
pair_coeff 2 2 9547.96 0.2192 32.0
pair_coeff 2 3 1502.11 0.3477 5.1
pair_coeff 2 4 9547.96 0.2192 32.0
pair_coeff 2 5 1766.4 0.33849 19.43
pair_coeff 2 6 1766.4 0.33849 19.43
pair_coeff 3 3 0.0 10.0 0.0
pair_coeff 3 4 1502.11 0.3477 5.1
pair_coeff 3 5 0.0 10.0 0.0
pair_coeff 3 6 0.0 10.0 0.0
pair_coeff 4 4 9547.96 0.2192 32.0
pair_coeff 4 5 1766.4 0.33849 19.43
pair_coeff 4 6 1766.4 0.33849 19.43
pair_coeff 5 * 0.0 10.0 0.0
pair_coeff 6 * 0.0 10.0 0.0
kspace_style ewald/n 1.0e-4
thermo_style custom step temp etotal press lx ly lz vol
thermo 100
thermo_modify lost warn
... Fixes, dumps and stuff...
Juan J. Meléndez Martínez
Associate Professor
Department of Physics
University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Tfno.: 924 28 96 55
Fax: 924 28 96 51
e-mail: [email protected]...