[CPMD-list] memory problem

WANG, YIXUAN WANGYI at engr.sc.edu
Wed Aug 14 16:22:12 CEST 2002


Dear all,
    
    I am learning how to use CPMD.  For an isolated
systems (30 atoms), cubc cell (15.0), cutoff (30.0),
I always have memory allocation problem, details of input 
as well as output are attached. Please give me a hint.  
another question is how to define required memory. I just
found the command (big/small memory) may be related 
to the question. Thanks.

Yixuan Wang
Depart Chem. Engineering
Uinv S Carolina

---- input
&CPMD
   OPTIMIZE GEOMETRY 
   ISOLATED MOLECULE
&END 
&SYSTEM 
   SYMMETRY 
       0 
   ANGSTROM 
   CELL 
  15.00  1.0  1.0   0.0  0.0  0.0
   CUTOFF 
   30.0 
&END 

---output

 ****************************************************************
 PROCESSOR     0 ALLOCATION OF    15138800 WORDS OF MEMORY FAILED
 ****************************************************************

 ***    MEMORY| THE NEW SIZE OF THE PROGRAM IS  151781 kBYTES ***

 ================================================================
                      BIG MEMORY ALLOCATIONS 
 SCR              4161001                C0               3027752
 C2               3027752                YF               2060602
 XF               2060602                HGPOT            1030301
 GK                758832                VPS               758832
 RHOPS             758832                INYH              379417
 ----------------------------------------------------------------
 [PEAK NUMBER   55]      PEAK MEMORY     15256479 =  122.1 MBytes
 ================================================================


 PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (PME)


 



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