[CPMD-list] MEMORY ALLOCATION ERROR

[Axel Kohlmeyer]

On Mon, 30 Aug 2004, Giacomo Saielli wrote:

GS> ... I hope three emails will be enough :)
GS> this is finally the input file and the error message

ok, this example is small enough.
does it work for _you_ for single processor?

i have no problems running it on my machine. 
neither in serial nor parallel.

the only differences i can see:
- i don't use the '-ip' optimization 
  (no point for a package like CPMD, most cputime is spent
  in BLAS/LAPACK and FFT).
- i use LAM/MPI instead of MPICH 
  (don't like the latter).

if have compiled a cpmd binary before in the same directory,
did you do a 'make clean'?

regards,
	axel.

GS> 
GS> &CPMD
GS>    OPTIMIZE WAVEFUNCTION
GS> &END
GS> &SYSTEM
GS>    SYMMETRY
GS>     1
GS>    CELL
GS>     10.2612 1.0 1.0 0.0 0.0 0.0
GS>    CUTOFF
GS>     13.0
GS> &END
GS> &ATOMS
GS> *SI_SGS KLEINMAN-BYLANDER
GS>  LMAX=P
GS>   8
GS>        0.0   0.0    0.0   1
GS>        0.0   5.13   5.13  1
GS>        5.13  0.00   5.13  1
GS>        5.13  5.13   0.00  1
GS>        2.565 2.565  2.565 1
GS>        2.565 7.695  7.695 1
GS>        7.695 2.565  7.695 1
GS>        7.695 7.695  2.565 1
GS> &END
GS> 
GS> ---------------------------------
GS> 
GS>  ****************************************************************
GS>  PROCESSOR     0 ALLOCATION OF       80320 WORDS OF MEMORY FAILED
GS>  ****************************************************************
GS> 
GS>  ***    MEMORY| THE NEW SIZE OF THE PROGRAM IS    3060/  18952 kBYTES ***
GS> 
GS>  ================================================================
GS>                       BIG MEMORY ALLOCATIONS
GS>  NGHTOL               100                WGH                  100
GS>  RGH                  100                WSG                  100
GS>  NGHCOM               100                VELP                  24
GS>  TAU0                  24                RCL                   12
GS>  BL                    12                AL                    12
GS>  ----------------------------------------------------------------
GS>  [PEAK NUMBER   11]      PEAK MEMORY          593 =    0.0 MBytes
GS>  ================================================================
GS> 
GS> 
GS>  PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GNL) [PROC=   0]
GS> [0] MPI Abort by user Aborting program !
GS> [0] Aborting program!
GS> 
GS> Sorry about that!
GS> 
GS> thanks,
GS> 
GS> 

-- 


=======================================================================
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/
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