sir,
i am getting an error in running following code(dump local)
compute 2 all property/local atype aatom1 aatom2 aatom3
compute 3 all property/local dtype datom1 datom2 datom3 datom4
compute 4 all property/local itype iatom1 iatom2 iatom3 iatom4
compute 5 all property/local batom1 batom2 btype
dump 11 all local 1000 tmp.dump index c_2 c_3 c_4 c_5
ERROR: Dump local compute does not calculate local vector (dump_local.cpp:303)
my input file(from VMD) contain following things
7872 atoms
11678 bonds
23098 angles
45729 dihedrals
7614 impropers
1 atom types
1 bond types
1 angle types
1 dihedral types
1 improper types
i have noted one thing in lammps manual
"Note that by using input from the compute property/local command with dump local, it is possible to generate information on bonds, angles, etc that can be cut and pasted directly into a data file read by
the read_data command"
i want to generate new read data file with angle , bonds etc. ...someone please help me with this error prolem.
Thanks
Ragesh
sir,
i am getting an error in running following code(dump local)
compute 2 all property/local atype aatom1 aatom2 aatom3
compute 3 all property/local dtype datom1 datom2 datom3 datom4
compute 4 all property/local itype iatom1 iatom2 iatom3 iatom4
compute 5 all property/local batom1 batom2 btype
dump 11 all local 1000 tmp.dump index c_2 c_3 c_4 c_5
this is not correct. each compute produces multiple properties
that have to be accessed with subscripts. also, you can collate
all compute property/local computes into a single one.
ERROR: Dump local compute does not calculate local vector (dump_local.cpp:303)
and this is the corresponding error message.
you have to re-read the lammps documentation more thoroughly.
my input file(from VMD) contain following things
7872 atoms
11678 bonds
23098 angles
45729 dihedrals
7614 impropers
1 atom types
1 bond types
1 angle types
1 dihedral types
1 improper types
i have noted one thing in lammps manual
"Note that by using input from the compute property/local command with dump local, it is possible to generate information on bonds, angles, etc that can be cut and pasted directly into a data file read by
the read_data command"
i want to generate new read data file with angle , bonds etc. ...someone please help me with this error prolem.
why such a complicated path to produce a new data file?
why don't you use VMD scripting for that?
what is missing from your original data file?
axel.