Molcas Forum

rishu

Member

Registered: 2020-10-03

Posts: 27

Memory error

What is the meaning of following error and how to fix it in OpenMolcas?

Maximal available memory for Molcas = 10239998400
MEMORY ERROR: some memory allocations are not released!
C_GetMem Calling parameters: ('FINISH ','TERM ','REAL ',-1,-1)
--- Stop Module: caspt2 at Sat Feb 20 14:59:28 2021 /rc=_RC_MEMORY_ERROR_ ---
*** files: xmldump
--- Module caspt2 spent 24 minutes 23 seconds ---
.#################################################.
.# Calculation terminated due to memory problems #.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: Memory error

It's a (probably harmless) bug: as it says, some memory allocations are not released. That in itself should not cause any issue, but it may be a sign of something else.

Try with a more recent version of OpenMolcas and/or add "-D DEBUG_DEFS=_DEVEL_" to the cmake command and compile (this should turn the error into a warning)