[Wannier] memory usage increase with iteration of wannierising

[Haowei Peng]

OS:

debian7.0 64bit

compiler

# ifort -V
Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on
Intel(R) 64, Version 13.1.1.163 Build 20130313
Copyright (C) 1985-2013 Intel Corporation.  All rights reserved.
FOR NON-COMMERCIAL USE ONLY

library:

#======================
# INTEL MKL
#======================
LIBDIR = /opt/intel/composerxe/mkl/lib/intel64/
LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -mkl



I am using wannier90 as a program instead of library, and monitor the
memory usage with command top.


Haowei


On Fri, Jun 21, 2013 at 3:11 PM, Jonathan Yates <
jonathan.yates at materials.ox.ac.uk> wrote:

>
> On 21 Jun 2013, at 21:59, Haowei Peng <haoweipeng at gmail.com>
>  wrote:
>
> > Hello,
> >
> > I found that the memory usage increases with the iteration of
> wannierising.
> > I already tried the keywork "optimisation = 0", which does not help.
> > If the num_iter is quite large and convergence is not good, this will
> lead to crash in the end.
> > Can this be avoided?
>
> There is no reason for this to happen - and indeed I spent quite a bit of
> time using various memory profiling tools to get the memory estimate
> accurate and check for any leaks (this is particularly critical when
> wannier90 is called in library mode).
>
>  So I've no idea why you observe this behaviour on your machine. Perhaps
> you can tell us something about the machine/OS/compiler/libraries (the only
> thing that does come to mind is if you are using IBMs xlf90 compiler,
> instead of xlf95. The former is strict f90 and doesn't automatically
> deallocate arrays when they go out of scope)
>
>  Jonathan
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1
> 3PH, UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/
>
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>



-- 
Haowei Peng

National Renewable Energy Laboratory
15013 Denver West Pkwy
Golden, CO 80401
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