Dear users,
recently i am facing this error
ERROR: Illegal dump_modify command (…/dump.cpp:882).
when i run the script below
General parameters
units real
atom_style charge
boundary p p p
#special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
#dielectric 1.0
#bond_style harmonic
#angle_style harmonic
#dihedral_style harmonic
#improper_style harmonic
read_data 5.xyz
neighbor 0.3 bin
thermo_style custom step etotal temp
thermo 100
thermo_modify flush yes
Minimization parameters
min_style cg # hftn
min_modify dmax 0.02
min_modify line quadratic # backtrack
neigh_modify every 1 delay 0
pair_style reax/c NULL checkqeq no
pair_coeff * * ffield_C_H_O_S_Au.reax Au C H S
group g2 id 1:6
group atom_i1 id 1
displace_atoms atom_i1 move 0.01 0.00 0.00 units box
dump 1 g2 custom 1 dump_i1xp.fc id type fx fy fz
dump_modify 1 sort id
dump_modify 1 format “%d d .12f .12f .12f”
run 0
can anyone help me?
regards,
Alaa
Dear users,
recently i am facing this error
ERROR: Illegal dump_modify command (../dump.cpp:882).
when i run the script below
# General parameters
units real
atom_style charge
boundary p p p
#special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
#dielectric 1.0
#bond_style harmonic
#angle_style harmonic
#dihedral_style harmonic
#improper_style harmonic
read_data 5.xyz
neighbor 0.3 bin
thermo_style custom step etotal temp
thermo 100
thermo_modify flush yes
# Minimization parameters
min_style cg # hftn
min_modify dmax 0.02
min_modify line quadratic # backtrack
neigh_modify every 1 delay 0
pair_style reax/c NULL checkqeq no
pair_coeff * * ffield_C_H_O_S_Au.reax Au C H S
group g2 id 1:6
group atom_i1 id 1
displace_atoms atom_i1 move 0.01 0.00 0.00 units box
dump 1 g2 custom 1 dump_i1xp.fc id type fx fy fz
dump_modify 1 sort id
dump_modify 1 format "%d d .12f \.12f .12f"
run 0
can anyone help me?
please check the documentation:
format args = line string, int string, float string, M string, or none
string = C-style format string
M = integer from 1 to N, where N = # of per-atom quantities being output
there should be either "line", "int", "float", a number or "none"
following the "format" keyword.
axel.