hybrid lj/class2 airebo on Bluegene build

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1

Hey All,

I’m getting an invalid pair style error on a Bluegene system, when I run the same input script on my Windows 7 system it works. I have two atom types and I’m using a hybrid lj/class2 airebo potential on my system (some atoms interact with AIREBO, some with LJ). My pair style definition is as follows:

pair_style hybrid lj/class2 5.0 airebo 3.0

pair_coeff * 2 lj/class2 $r 2.0

pair_coeff * * airebo CH.airebo C NULL

Is there any way to check if lj/class2 is available on the Bluegene build?

-Emil

2

Hey All,

I’m getting an invalid pair style error on a Bluegene system, when I run the
same input script on my Windows 7 system it works. I have two atom types
and I’m using a hybrid lj/class2 airebo potential on my system (some atoms
interact with AIREBO, some with LJ). My pair style definition is as
follows:

pair_style hybrid lj/class2 5.0 airebo 3.0

pair_coeff * 2 lj/class2 $r 2.0

pair_coeff * * airebo CH.airebo C NULL

Is there any way to check if lj/class2 is available on the Bluegene build?

try:

strings /path/to/lmp_bgl | grep class2

i get on my machine:

[[email protected]... ~]$ strings ~/compile/lammps-ro/src/lmp_fftw3 | grep class2
lj_class2_long
lj/class2/coul/cut
lj/class2/coul/long/gpu
lj/class2/coul/long
lj/class2/gpu
lj/class2
Pair style lj/class2/coul/cut requires atom attribute q
Pair style lj/class2/coul/long requires atom attribute q
Pair style lj/class2/coul/long/gpu requires atom attribute q
Cannot use newton pair with lj/class2/coul/long/gpu pair style
Cannot use newton pair with lj/class2/gpu pair style

HTH,
    axel.

3

Try the latest 20Aug11 patch, and after you build
LAMMPS, type

lmp_foo -h

This will list all the style options compiled into that executable
and exit.

Steve