The ABINIT Users Mailing List ( CLOSED )

["Artem R. Oganov" <a.oganov@mat.ethz.ch>]

Dear Sergey,

This is very strange. Unfortunately I cannot help you, because I never
encountered such problems on our HP machines. As I wrote you before,
ABINIT on HP has one problem - it seems to run only when you use the
multidataset mode, are you using it? If yes, perhaps the makefile_macros
files should be a bit tuned for your machine?

With my best regards,

Artem

++++++ESF/CECAM/Psi-k Workshop: http://www.wrc.man.ac.uk/cecam/
************************
Dr. Artem R. Oganov
Lab. of Crystallography, Department of Materials
ETH Zurich, CH-8092 Zurich, Switzerland
Tel.: +41-1-632-3752; Fax: +41-1-632-1133
E-mail: a.oganov@mat.ethz.ch
Personal web-page: http://olivine.ethz.ch/~artem
Group page:  http://www.crystal.mat.ethz.ch/research/ExtremeConditions
************************ 


-----Original Message-----
From: proffess@yandex.ru [mailto:proffess@yandex.ru] 
Sent: 18 June 2004 10:30
To: a.oganov@mat.ethz.ch
Cc: forum@abinit.org
Subject: RE: [abinit-forum] ABINIT on HP : Is it really possible?

Dear Artem and ABINIT users/authors,

I try to run ABINIT on HP for calculations of my systems. I created ther
input file 
with multidataset mode. But I got the next message :

......

 iofn2 : deduce lmnmax  =   4, lnmax  =   2,
                lmnmaxso=   4, lnmaxso=   2.
 memory : analysis of memory needs
========================================================================
========
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         0  ionmov =         3    iscf =         5     ixc =
1
  lmnmax =         2   lnmax =         2   mband =       183  mffmem =
1
P  mgfft =       180   mkmem =         1 mpssoang=         3     mpw =
186611
  mqgrid =      1201   natom =        91    nfft =   5832000    nkpt =
1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =
1
    nsym =         1  n1xccc =      2501  ntypat =         5  occopt =
1
========================================================================
========
P This job should need less than                    1678.462 Mbytes of
memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :    521.087 Mbytes ; DEN or POT disk file :     44.497
Mbytes.
========================================================================
========

 Biggest array : cg(disk), with    521.0868 MBytes.
-P-0000  leave_test : synchronization done...
-P-0000  leave_test : exiting...

in serial mode, and

.....


 iofn2 : deduce lmnmax  =   4, lnmax  =   2,
                lmnmaxso=   4, lnmaxso=   2.
 memory : analysis of memory needs
========================================================================
========
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         0  ionmov =         3    iscf =         5     ixc =
1
  lmnmax =         2   lnmax =         2   mband =       183  mffmem =
1
P  mgfft =       180   mkmem =         1 mpssoang=         3     mpw =
186611
  mqgrid =      1201   natom =        91    nfft =   5832000    nkpt =
1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =
1
    nsym =         1  n1xccc =      2501  ntypat =         5  occopt =
1
========================================================================
========
P This job should need less than                    1678.462 Mbytes of
memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :    521.087 Mbytes ; DEN or POT disk file :     44.497
Mbytes.
========================================================================
========

 Biggest array : cg(disk), with    521.0868 MBytes.
-P-0000  leave_test : synchronization done...
-P-0000  leave_test : exiting...

in parallel mode. I see there is a memory problem. But, I have 64Gb
memory. Where is
a problem? I compiled the code in 64-bit mode, I have a full access in
all memory.

Any hints?

Thanks a lot,
 Best wishes,
  Sergey