Commit 077c3b1b authored by Carl Goodrich's avatar Carl Goodrich
Browse files

fix4

parent 0a7acbbe
......@@ -263,7 +263,7 @@ def setup_DNEB_minimization(true_energy_fn,
state, num_iterations = lax.while_loop(cond_fn, body_fn, (state, 0))
if verbose:
print('finished minimizing dneb. max_grad = {}, num_iter = {}'.format(state.force, num_iterations))
print('finished minimizing dneb. max_grad = {}, num_iter = {}'.format(jnp.amax(jnp.abs(state.force)), num_iterations))
Rfinal = state.position
Efinal = true_energy_full_fn(Rfinal)
......
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