Dear Lammps users,
I tried running the ELASTIC_T example with a meam potential. This resulted
in a runtime error because of the repeated initialization of the meam
pair_style (indicating to meam_setup_done.F, line 187 ff).
At line 187 of file meam_setup_done.F
Fortran runtime error: Attempting to allocate already allocated variable
'phir'
At line 192 of file meam_setup_done.F
Fortran runtime error: Attempting to allocate already allocated variable
'phirar'
Minimal example:
units metal
dimension 3
boundary p p p
atom_style atomic
# ----------------------- ATOM DEFINITION ----------------------------
lattice fcc 4.05
region whole block 0 10 0 10 0 10
create_box 1 whole
create_atoms 1 region whole
# ------------------------ FORCE FIELDS ------------------------------
pair_style meam
pair_coeff * * library.meam Al AlSiMgCuFe.meam Al
fix 1 all nve
run 10
unfix 1
pair_style meam
pair_coeff * * library.meam Al AlSiMgCuFe.meam Al
fix 1 all nve
run 10
unfix 1
Im not sure if this is a proper way to correct this, but at least it worked
for me. Nevertheless I wanted to post it to the mailing list in case
somebody has the same problem.
--- meam_setup_done.F.bak 2016-08-31 11:01:15.620402591 +0200
+++ meam_setup_done.F 2016-08-31 11:12:20.132379486 +0200
@@ -183,6 +183,16 @@
real*8, external :: zbl
real*8, external :: compute_phi
+c check for preallocated arrays
+ if(allocated(phir)) deallocate(phir)
+ if(allocated(phirar)) deallocate(phirar)
+ if(allocated(phirar1)) deallocate(phirar1)
+ if(allocated(phirar2)) deallocate(phirar2)
+ if(allocated(phirar3)) deallocate(phirar3)
+ if(allocated(phirar4)) deallocate(phirar4)
+ if(allocated(phirar5)) deallocate(phirar5)
+ if(allocated(phirar6)) deallocate(phirar6)