Update autoneb_run.py

add a write barrier
QuantumMisaka · Nov 26, 2023 · ce26e4b · ce26e4b
1 parent fe5a2f1
commit ce26e4b
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/neb/autoneb_run.py b/neb/autoneb_run.py
@@ -193,6 +193,7 @@ def run(self, optimizer=FIRE, fmax=0.05, climb=True, smooth_curve=False):
         for num, image in enumerate(running_chain):
             index = f"{num:03d}"
             write(f"{self.prefix}{index}.traj", image, format="traj")
+        world.barrier()
         autoneb = AutoNEB(self.attach_calculators, self.prefix, self.n_simul, 
                           self.n_max, fmax=fmax, climb=climb, k = self.k,
                             method=self.algorism, parallel=self.parallel,