Commit f43baf81 authored by Valentin Reis's avatar Valentin Reis

Adding LAMMPS code, direnv

parent 4acd5b89
Pipeline #5050 failed with stage
in 5 seconds
......@@ -49,7 +49,7 @@ in
);
expe = test.overrideAttrs (old:{
buildInputs = old.buildInputs ++ [amg qmcpack lammps];
buildInputs = old.buildInputs ++ [amg lammps];
}
);
......
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable t index 100
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
thermo 100
run $t
(import ./default.nix {}).test
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