[CPMD-list] A problem with memory allocation

Bin Pan binpan at MIT.EDU
Thu Jan 20 05:36:44 CET 2005


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




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