Add lambda value to GCMC sphere centre log.

Author: lohedges

src/somd2/runner/_repex.py

@@ -286,7 +286,8 @@ def _create_dynamics(
                     positions = _sr.io.get_coords_array(mols)
                     target = self._gcmc_samplers[i]._get_target_position(positions)
                     _logger.info(
-                        f"Initial GCMC sphere centre: [{target[0]:.3f}, {target[1]:.3f}, {target[2]:.3f}] A"
+                        f"Initial GCMC sphere centre for lambda {lam:.5f} on device {device}: "
+                        f"[{target[0]:.3f}, {target[1]:.3f}, {target[2]:.3f}] A"
                     )
 
             # Create the dynamics object.

src/somd2/runner/_runner.py

@@ -436,7 +436,8 @@ def generate_lam_vals(lambda_base, increment=0.001):
                 positions = _sr.io.get_coords_array(system)
                 target = gcmc_sampler._get_target_position(positions)
                 _logger.info(
-                    f"Initial GCMC sphere centre: [{target[0]:.3f}, {target[1]:.3f}, {target[2]:.3f}] A"
+                    f"Initial GCMC sphere centre at {_lam_sym} = {lambda_value:.5f}: "
+                    f"[{target[0]:.3f}, {target[1]:.3f}, {target[2]:.3f}] A"
                 )
 
         else: