The ABINIT Users Mailing List ( CLOSED )

["Eric J. Walter" <ejwalt@wm.edu>]

Hi,

It appears as though my jobs are suffering from the same problem 
outlined in this post from July of this year:

https://listes-2.sipr.ucl.ac.be/abinit.org/arc/forum/2009-07/msg00034.html

When I run the attached input file for ~14 hrs, the nodes I am using run 
out of memory.
I am using RHEL AS4 on dual core / dual processor Opteron 2200 with 2 GB 
memory per core (= 8 GB total).
I am compiling with Intel Fortran 10.1 and OpenMPI-1.2.5.   This job's 
output file claims that the calculation
should require ~200 MB.

I have found that this increase only occurs when using band/fft parallel 
(kpt parallel and serial don't
have this steady increase).  Besides version 5.8.4p, I have also tested 
versions 5.7.4 and 5.6.4, all three versions
seem to show this behavior.  Version 5.4.4 does not have this problem, 
but is also much slower, for me at least.

I have tried changing versions of openmpi (from 1.2.5 to 1.3.3), this 
has no effect.

Has any progress been made on either finding the leak or another cause 
to this problem? 

Thanks in advance for any help you can give.

Eric J. Walter
Department of Physics
College of William and Mary

---------------------------------------------------
Here is my input file:
---------------------------------------------------
ionmov 8                     
noseinert 5.0d5              
mditemp 300                  
dtion 50                     
toldfe 1d-4 eV               
ntime 20                      
nsym 1                       
chkprim 0                    
kptopt 1                     
ngkpt 1 1 1                  
shiftk 0 0 0                 
occopt 3                     
tsmear 0.001                 
ecut 45                      
nstep 20                     
natom 80                     
ntypat 3                     
znucl   82 22 8              
prtden 0                     
prtwf 0                      

wfoptalg  4
npfft 1  
npband 26
npkpt 1
nloalg 4
fftalg 401
iprcch 4
intxc 0 
fft_opt_lob 2
paral_kgb 1

typat 48*3 16*2 16*1
acell     3*20.599653
angdeg    3*56.39553912

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