I’m trying to use the new molecular deposit fix feature with reaxc, and I keep getting an error that I can’t resolve. In my input file I specify my oxygen molecule and deposit fix like this:
molecule oxygen o2.txt
deposit dep film deposit 100 0 100 29344893 &
region insertionbox mol oxygen vz -0.015 -0.015
o2.txt is formatted as follows:
2 atoms
Types
1 3
2 3
Coords
1 0.0 0.0 0.0
I’m trying to use the new molecular deposit fix feature with reaxc, and I
keep getting an error that I can’t resolve. In my input file I specify my
oxygen molecule and deposit fix like this:molecule oxygen o2.txt
deposit dep film deposit 100 0 100 29344893 &
region insertionbox mol oxygen vz -0.015
-0.015o2.txt is formatted as follows:
# O2 molecule
2 atoms
Types
1 3
2 3
Coords
1 0.0 0.0 0.0
2 0.0 0.0 1.2
<end of file>
Those settings produce an error that says: “ERROR: Fix deposit mol requires
atom attribute molecule (../fix_deposit.cpp:103).”Oxygen is specified in my data file as the 3rd molecule type, so my offset
in the deposit command is set to 0, and the type in the o2.txt file is set
to 3. The online manual says that only types and coordinates are necessary
for fix deposit.I can’t for the life of me figure out the issue.
what is your atom_style? the error message says it doesn't contain a
molecule property.
axel.