hybrid meam potential

Dear lammps-users,

is it possible to use “meam” twice in “pair_style hybrid” command?

I used the following commands:

pair_style hybrid meam meam
pair_coeff * * meam 1 library.meam Ti C Ti_C.meam Ti C NULL NULL
pair_coeff * * meam 2 library.meam Al O Al_O.meam NULL NULL Al O

but got the error

"At line 187 of file meam_setup_done.F
Fortran runtime error: Attempting to allocate already allocated variable ‘phir’ "

Kind regards,
Grigory

Dear lammps-users,

is it possible to use "meam" twice in "pair_style hybrid" command?

I used the following commands:

pair_style hybrid meam meam
pair_coeff * * meam 1 library.meam Ti C Ti_C.meam Ti C NULL NULL
pair_coeff * * meam 2 library.meam Al O Al_O.meam NULL NULL Al O

but got the error

"At line 187 of file meam_setup_done.F
Fortran runtime error: Attempting to allocate already allocated variable
'phir' "

very obviously the answer is "no".

i don't think that a fortran library can hold multiple
instances in the same way as a c++ object can
unless it is specifically written for it (which it isn't).

axel.

I'll add a note on the pair hybrid doc page to this effect.
It is probably not a limitation. You can probably create one
(edited) MEAM parameter file that has coeffs for Ti, C, Al, O,
but turns off the cross interactions between Ti/C and Al/O,
which is presumably why you are trying to do this with
two MEAM instances. If that is do-able, then you could
do it with a single MEAM instance under pair hybrid, or
w/out pair hybrid at all if that is the only potential you
are defining.

Steve