The ABINIT Users Mailing List ( CLOSED )

[BOTTIN Francois <francois.bottin@cea.fr>]

Hi,

Is it possible for you to compile abinit-5.8.4p with g95 in order to 
track memory leaks?
Perhaps your code will stop at a well defined line, with a tab "already 
allocated"!
It would be very nice to get rid of this trouble.

If not, could you sent your 3 pseudopotentials, output and log (of the 
proc 0), if this file is not too large.
Regards,
Francois Bottin


Eric J. Walter a écrit :
> 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
>
> xcart
> -2.22069320900486E+00 -1.67615626136839E+00  1.02845225672214E+01
> 2.83216713500271E+00 -9.64895067984759E-01  1.06130211295748E+01
> -3.07826006953531E-01  3.14017017198906E+00  1.02884003097039E+01
> 2.38571355304415E+00  1.94315354580616E+00  1.47667846684432E+01
> -2.74032183791911E+00  1.44987913001174E+00  1.47058588105213E+01
> 4.24301353957222E-01 -3.02467161327066E+00  1.47270477618761E+01
> 4.37208548403877E-01  3.15701320773295E+00  1.63174232817734E+00
> 5.62754717842062E+00  3.65799392921832E+00  1.72482290066637E+00
> 2.56805130575382E+00  8.08007715450321E+00  1.75538816925331E+00
> 5.29946087386834E+00  6.62719979049667E+00  6.13774796347384E+00
> -1.33476176608987E-01  6.02962682764747E+00  5.99150680371859E+00
> 3.25740331179827E+00  1.86629101076117E+00  5.92292965668993E+00
> 4.73721314332368E-01 -6.73544486518827E+00  1.53749001511875E+00
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> -1.02277107167427E-01 -3.47901581523419E+00  6.00815649851232E+00
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>
> vel
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> -4.41498838683481E-04  2.56696469185694E-05  3.31830998480140E-04
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--
##############################################################
Francois Bottin                    tel: 01 69 26 41 73
CEA/DIF                            fax: 01 69 26 70 77
BP 12 Bruyeres-le-Chatel         email: Francois.Bottin@cea.fr
##############################################################