[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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