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Print also the number of atoms
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Modules/Ensemble.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -3025,7 +3025,7 @@ def get_energy_forces(self, ase_calculator, compute_stress = True, stress_numeri
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# Print the status
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if Parallel.am_i_the_master() and verbose:
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print ("Computing configuration %d out of %d" % (i+1, stop))
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print ("Computing configuration %d out of %d (nat = %d)" % (i+1, stop, struct.N_atoms))
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sys.stdout.flush()
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# Avoid for errors

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