Dear developers,

I am running NPT simulations of 500 TIP4P/2005 water molecules with 
DL_POLY 4.08 to observe liquid cluster formation in water vapor on a 
computer with 8 CPU cores and 32 GB of memory.

I am having trouble with the memory usage of DL_POLY. DL_POLY starts 
with using roughly 400 MB and the memory usage continuously increases 
during the course of the simulation. Eventually, all the available 
memory (32 GB) is consumed and the simulation either crashes or locks my 
computer.

However, when I restart the simulation from REVCON/REVIVE files, it runs 
again with using just 50 MB/core (~ 400 MB total) and, again, the memory 
usage continuously increases. This fact, that the restarted simulation 
is able to run OK with just 400 MB, while the same simulation has 
allocated >30GB before the restart, could indicate memory leaks in the code.

I noticed this behavior also with the version 4.05. Please help ;)

Kind regards,
Tomas


-- 
Ing. Tomáš Němec, Ph.D.
Department of Electrical Engineering and Electrophysics (D6)
Institute of Thermomechanics of the CAS, v. v. i.
Dolejškova 1402/5, 18200 Praha 8, Czech Republic
+420 266 053 152
http://www.it.cas.cz/en/nemec

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