[CPMD-list] Problem with Nose thermostat
Michele Monteferrante
m.monteferrante at caspur.it
Mon Jul 3 17:49:42 CEST 2006
Dear CPMD users,
I'm having problems using the Nosè thermostat with the option massive.
Even with a simple graphite plane with periodic boundary conditions and
not constraints applied to the system, the program stops and in the
error file appear
the message:
* 253 Invalid operation PROG=pnosmove ELN=117(400661e24)
* 253 Invalid operation PROG=pnosmove ELN=168(400661540)
If I disable the option massive all works well.
Thanks
Michele
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