Comments (4)
Thanks Joe,
That is useful to know--tried it on another computer, and it works there, so clearly the other one needs some additional CUDA goodies installed.
Onwards to debugging my "own" potential.
from molly.jl.
Could you paste the exact example code that you tried? The versions look okay.
from molly.jl.
using Molly
using CUDA
n_atoms = 100
atom_mass = 10.0f0u"g/mol"
boundary = CubicBoundary(2.0f0u"nm")
temp = 100.0f0u"K"
atoms = CuArray([Atom(mass=atom_mass, σ=0.3f0u"nm", ϵ=0.2f0u"kJ * mol^-1") for i in 1:n_atoms])
coords = CuArray(place_atoms(n_atoms, boundary; min_dist=0.3u"nm"))
velocities = CuArray([random_velocity(atom_mass, temp) for i in 1:n_atoms])
#simulator = VelocityVerlet(dt=0.002f0u"ps")
simulator = NoseHoover(;dt=0.002f0u"ps",temperature="10K",)
sys = System(
atoms=atoms,
coords=coords,
boundary=boundary,
velocities=velocities,
pairwise_inters=(LennardJones(),),
loggers=(
temp=TemperatureLogger(typeof(1.0f0u"K"), 10),
coords=CoordinateLogger(typeof(1.0f0u"nm"), 10),
),
)
simulate!(deepcopy(sys), simulator, 20) # Compile function
simulate!(sys, simulator, 1_000)
from molly.jl.
Works for me with the temperature="10K"
typo changed to temperature=10u"K"
.
Could you give your package versions with ]st
, the output of versioninfo()
, and the full stacktrace?
Does CUDA.jl work for you in general, e.g. is CuArray(rand(3, 3)) .+ CuArray(rand(3, 3))
okay?
from molly.jl.
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from molly.jl.