[CPMD-list] Memory Allocation

[Axel Kohlmeyer]

On Wed, 21 Jul 2004, Carl Krauthauser wrote:

CK> Dear CPMD users,
CK> 
CK> Checkin the archives, this is an old issue, yet I still cannot seem to
CK> resolve it.  I ma using a dual Athlon MP machine with 2 GB of physical
CK> memory.  I am using RHEL 3.0, with gcc ver. 3.2.3.  I have compiled CPMD

carl, 

you are using quite a large amount of k-points (after the generation
of the symmetry adapted monkhorst-pack mesh there are still over 
6000 out of 256k), thus you will need A LOT of memory. i just ran your 
input shortly on one of our athlon 64 machines and it quickly had a 
size of over 3GB. so you have now (at least) three options:

- use less k-points
- use a 64-bit machine with at least 4GB ram,
  or run in parallel over at least 4 32-bit nodes.
- use the kpoints BLOCK option and swap files
  (will need a really fast local disk)

regards,
	
	axel.

CK> using IFC 7.1 with the following options:
CK> 
CK> SRC  = .
CK> DEST = .
CK> BIN  = .
CK> #QMMM_FLAGS = -D__QMECHCOUPL
CK> #QMMM_LIBS  = -L. -lmm
CK> FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -ip -tpp6
CK> LFLAGS = -L/usr1/libraries/atlas-3.5.2/athlon -llapack -lf77blas -lcblas
CK> -latlas -Vaxlib $(QMMM_LIBS)
CK> CFLAGS = -c -O2 -Wall
CK> CPP = /lib/cpp -P -C -traditional
CK> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC
CK> NOOPT_FLAG =
CK> CC = gcc
CK> FC = ifc
CK> LD = ifc
CK> AR =
CK> 
CK> I am attempting to run the following input file (borrowed from Thierry
CK> Deutsch):
CK> 
CK> &CPMD
CK>     OPTIMIZE WAVEFUNCTION
CK>     FREE ENERGY FUNCTIONAL
CK>     LANCZOS PARAMETER N=3
CK>         10 8 0 1.e-10
CK>         0.1   1.e-12
CK>         0.01  1.e-14
CK>         0.001 1.e-16
CK>         0.005 1.e-18
CK>         0.001 1.e-20
CK>     CONVERGENCE
CK>         1.e-4 1.e-3
CK>     ELECTRON TEMPERATURE
CK>         300
CK>     DIIS MIXING
CK>         10
CK>     STORE WAVEFUNCTIONS OFF
CK>     RHOOUT
CK>     ENERGYBANDS
CK>  &END
CK>  &SYSTEM
CK>    SYMMETRY
CK>         BCC
CK>    POINT GROUP
CK>         AUTO
CK>    SCALE
CK>    TESR
CK>         10
CK>    ANGSTROM
CK>    CELL
CK>         3.30  1.0  1.0          0.0  0.0  0.0
CK>    SPHERICAL CUTOFF
CK>         63.
CK>    KPOINTS MONKHORST-PACK
CK>         64 64 64
CK>    STATES
CK>         9
CK>  &END
CK> 
CK>  &ATOMS
CK> *Nb-q5 KLEINMAN-BYLANDER RAGGIO=1.2
CK>    LMAX=D LOC=P
CK>    1
CK>    0.00D0       0.00D0          0.00D0
CK>  &END
CK> 
CK> When I run the input file, I get the following:
CK> 
CK> ****************************************************************
CK>  PROCESSOR     0 ALLOCATION OF       20080 WORDS OF MEMORY FAILED
CK>  ****************************************************************
CK> 
CK>  ***    MEMORY| THE NEW SIZE OF THE PROGRAM IS    1464 kBYTES ***
CK> 
CK>  ================================================================
CK>                       BIG MEMORY ALLOCATIONS
CK>  WGH                  100                RGH                  100
CK>  WSG                  100                NGHTOL               100
CK>  NGHCOM               100                AL                    12
CK>  RCL                   12                BL                    12
CK>  F                      9                VELP                   3
CK>  ----------------------------------------------------------------
CK>  [PEAK NUMBER   12]      PEAK MEMORY          553 =    0.0 MBytes
CK>  ================================================================
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GNL)
CK> FORTRAN STOP 999
CK> 
CK> 
CK> Obviously, there is a memory issue.  Any suggestions for how to resolve
CK> it?  Thanks for your help!
CK> 
CK> 
CK> Best Regards,
CK> Carl Krauthauser
CK> _______________________________________________
CK> CPMD-list mailing list
CK> CPMD-list at cpmd.org
CK> http://cpmd.org/mailman/listinfo/cpmd-list
CK> 
CK> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================