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lines changed Original file line number Diff line number Diff line change @@ -377,6 +377,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
377377 if self ._config .equilibration_time .value () > 0.0 and not is_restart :
378378 try :
379379 # Run without saving energies or frames.
380+ _logger .info (f"Equilibrating at { _lam_sym } = { lambda_value :.5f} " )
380381
381382 # Copy the dynamics kwargs.
382383 dynamics_kwargs = self ._dynamics_kwargs .copy ()
@@ -416,8 +417,10 @@ def generate_lam_vals(lambda_base, increment=0.001):
416417 # Commit the system.
417418 system = dynamics .commit ()
418419
420+ from sire import u
421+
419422 # Reset the timer to zero.
420- system .set_time (_sr . u ("0ps" ))
423+ system .set_time (u ("0ps" ))
421424
422425 # Perform minimisation at the end of equilibration only if the
423426 # timestep is increasing, or the constraint is changing.
@@ -427,7 +430,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
427430 ):
428431 self ._minimisation (
429432 system ,
430- lambda_min = lambda_value ,
433+ lambda_value = lambda_value ,
431434 rest2_scale = rest2_scale ,
432435 device = device ,
433436 constraint = self ._config .constraint ,
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