[CPMD-list] Re: CPMD-list Digest, Vol 9, Issue 9

[Axel Klix]

I think this is a problem with the MPI and you need to change/set the 
P4_GLOBMEMSIZE variable in your shell to a high enough value.

Cheers!
Axel

>
> ------------------------------------------------------------------------
>
> Subject:
> [CPMD-list] A problem with memory allocation
> From:
> Bin Pan <binpan at MIT.EDU>
> Date:
> Wed, 19 Jan 2005 23:36:44 -0500
> To:
> cpmd-list at cpmd.org
>
> To:
> cpmd-list at cpmd.org
>
>
> Dear all,
>
> I just compiled a parallel version of cpmd3.9 using ifc and mpich.
> But after I executed the parallel command, I found the output is like 
> the following.
> Can anyone please tell me how to solve this problem?
> BTW, I suspect that is relevant to the fact that the system is 64bit. 
> But I really do not know
> exactly what caused this. The installation process for ifc 8.0 using 
> 32bit was successful on this machine.
> I used the non-commercial version of this fortran compiler from their 
> website.
>
> Thank you very much!!!
>
> ================================================================
>  =               UNKNOWN KEYWORDS IN SECTION &CPMD              =
>  =   mOLECULAR DYNAMICS                                         =
>  ================================================================
>
>
>  EXCHANGE CORRELATION FUNCTIONALS
>     LDA EXCHANGE:                        SLATER (ALPHA = 0.66667)
>     LDA CORRELATION:                             LEE, YANG & PARR
>        [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
>     GRADIENT CORRECTED FUNCTIONAL
>     DENSITY THRESHOLD:                                1.00000E-08
>     EXCHANGE ENERGY
>        [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
>        PARAMETER BETA:                                   0.004200
>     CORRELATION ENERGY
>        [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
>
>
>  ****************************************************************
>  PROCESSOR     0 ALLOCATION OF      321280 WORDS OF MEMORY FAILED
>  ****************************************************************
>
>  ***    MEMORY| THE NEW SIZE OF THE PROGRAM IS    7232/  19284 kBYTES ***
>
>  ================================================================
>                       BIG MEMORY ALLOCATIONS
>  NGHTOL               400                WGH                  400
>  RGH                  400                WSG                  400
>  NGHCOM               400                VELP                 108
>  TAU0                 108                RCL                   48
>  BL                    48                AL                    48
>  ----------------------------------------------------------------
>  [PEAK NUMBER   11]      PEAK MEMORY         2400 =    0.0 MBytes
>  ================================================================
>
>
>  PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GNL) [PROC=   0]
> p0_16389:  p4_error: : 999
>
>
>------------------------------------------------------------------------
>
>_______________________________________________
>CPMD-list mailing list
>CPMD-list at cpmd.org
>http://cpmd.org/mailman/listinfo/cpmd-list
>  
>


-- 
Axel Klix
University of Tokyo, NERL Tokaimura
Phone: +81 - (0)29-287-8918
email: aklix at utnl.jp