If you show me the input file, Maybe I can give you suggestion.
Wan Xiaohong
****************************************************************
Wan Xiaohong
Professor Miyamoto laboratory
Department of Materials Chemistry
Graduate School of Engineering, Tohoku University
Aoba-yama 07, Sendai 980-8579, Japan
Fax:+81-22-217-7235
Tel: +81-22-217-7237
mobile:090-6255-7832
email: xhwan_at_aki.che.tohoku.ac.jp
          xhwan_at_hotmail.com
***************************************************************

----- Original Message -----
From: "Dave Price" <d.w.price_at_reading.ac.uk>
To: "adflist" <adf-list_at_scm.com>
Sent: Wednesday, March 21, 2001 1:06 AM
Subject: ADF-LIST: QM/MM error 2- anyone know?

> Fellow ADFers,
> Anyone know what is causing this problem with ADF QM/MM calc-
> Here is some of the adfout file-
>
>
> ===============================
> M O D E L P A R A M E T E R S
> ===============================
>
> DENSITY FUNCTIONAL POTENTIAL (scf)
> LDA:
> VWN
> Gradient Corrections:
> ---
> DENSITY FUNCTIONAL ENERGY (post-scf)
> Gradient Corrections: PW91x
> PW91c == Not Default ==
>
> SPIN (restricted / unrestr.)
> Molecule:
> UNrestricted == Not Default ==
> Fragments:
> Restricted
>
> OTHER ASPECTS
> Relativistic Corrections: scalar
> (ZORA,FrozenCore) *** SPECIAL ***
> Core Treatment: Frozen
> Orbital(s)
>
> Electric Field:
> ---
>
> Magnetic Field:
> ---
>
>
> =======================
> ADF99 QM/MM version 1.0
> =======================
> **Initialization**
>
>
>
>
****************************************************************************
***
>
> ADF EXIT called
> ERROR 2
>
>
>
****************************************************************************
***
>
>
> =========================================================
> Workspace Manager Error Exit
> ---------------------------------------------------------
> ardel: last array to be deleted not found
> deloc real QP00 ATMDIS
> length= 0, istart= 2147132
>
> =========================================================
>
>
>
> Workspace Manager statistics
> ============================
> Allocate : 12
> Delocate : 4
> Relocate : 9
> Extend : 0
> Find : 7
> Available : 0
> Check : 0
> Hide : 0
> Freeze : 3
> Print : 1
>
> ===> WARNING: not all arrays were delocated
>
>
>
> Currently Allocated Arrays:
> ===========================
>
>
> INTEGERS: Marker : 23456789
>
>
> No. Size Start (Overwritten Markers) Name
> ------------------------------------------------------------------
> 1 932 4154938 IDFRAG
> 2 933 4155872 NFRAG
>
> Total used: 0Mb 7kb 308bytes
>
>
> REALS: Marker : 2.34567890
>
>
> No. Size Start (Overwritten Markers) Name
> ------------------------------------------------------------------
> 1 0 2147132 QP00
> 3 2796 2147134 HGVAR
>
> Total used: 0Mb 21kb 904bytes
>
>
> STRINGS: Marker : 2345678
>
>
> No. Size Start (Overwritten Markers) Name
> ------------------------------------------------------------------
> 4 932 117112 ATREC
> 5 932 114106 ATNAME
> 6 932 115040 FRNAME
>
> Total used: 0Mb 438kb 288bytes
>
>
> Datatype: INTEGERS, Free blocks of memory: 1 blocks
> -----------------------------------------------------------------------
> Block No Dataptr Length MallocPtr MallocLen
> 1 4156806 129203 16619744 131072
>
> Total allocated but free: 0Mb 504kb 716bytes
>
>
> Datatype: LOGICALS, Free blocks of memory: 1 blocks
> -----------------------------------------------------------------------
> Block No Dataptr Length MallocPtr MallocLen
> 1 4286007 8192 17144024 8192
>
> Total allocated but free: 0Mb 32kb 0bytes
>
>
> Datatype: REALS, Free blocks of memory: 2 blocks
> -----------------------------------------------------------------------
> Block No Dataptr Length MallocPtr MallocLen
> 1 2149931 128222 17176640 131072
> 2 2147081 50 0 0
>
> Total allocated but free: 0Mb 1002kb 128bytes
>
>
> Datatype: STRINGS, Free blocks of memory: 3 blocks
> -----------------------------------------------------------------------
> Block No Dataptr Length MallocPtr MallocLen
> 1 118045 5674 18222024 9830
> 2 113889 216 0 0
> 3 115973 1138 0 0
>
> Total allocated but free: 1Mb 74kb 128bytes
>
>
> Total memory: 83886080
> Free memory: 80707648
>
>
> Minimum size of real memory blocks: 1048576
> Minimum size of integer memory blocks: 524288
> Minimum size of logical memory blocks: 32768
> Minimum size of string memory blocks: 1572864
>
>
>
****************************************************************************
***
>
> ADF EXIT called
> ardel: last array to be deleted not found
>
>
>
****************************************************************************
***
>
>
****************************************************************************
***
>
> A D F E X I T
> pp info: terminating timer mm_adf_geoinp
> ERROR 2
>
>
> Current Execution Stack has 3 elements
> Last to be Executed : ADF
>
> Stack of Active SubPrograms:
> ----------------------------
> FTYPES
> MM_ADF_GEOINP
> ADF
>
>
>
> =================
> Timing Statistics
> =================
>
> Total Used : CPU= 3.62 System=
> 0.44 Elapsed= 6.88
>
> Calls Section ( Mean, Percentage )
>
> --------------------------------------------------------------------------
-------------------------
> 2 >< ................ 0.00 0.00 0.00
> 0.03 0.00 0.00
> 1 INIT ................ 2.18 60.33 0.30
> 68.78 4.14 60.10
> 1 EXIT PROCEDURE ......... 1.44 39.66 0.14
> 31.19 2.75 39.89
>
>
> Currently Open Files (EXIT00)
> ====================
>
> Unit Access Format Status Type Ident (file)
> -------------------------------------------------------
> 3 SEQ FORM TRANSP NORMAL LOGFILE
> ( logfile )
>
>
> Buffered I/O statistics
> =======================
> Memory available: 8388608
> Number of records fitting in memory: 2028
> Input : 100.0% of 1 *4k bytes
> Output: 51.7% of 58 *4k bytes
> Records from serial files evicted: 0
> others evicted: 0
> Hash table lookups: 165 with 0 conflicts ( 0.00%)
>
>
>
****************************************************************************
***********************
> (LOGFILE)
>
> <Mar20-2001> <12:14:30> ADF 2000.02 RunTime: Mar20-2001 12:14:30
> <Mar20-2001> <12:14:30> QM region
> <Mar20-2001> <12:14:30> RunType : GEOMETRY OPTIMIZATION
> <Mar20-2001> <12:14:33> ERROR 2
> <Mar20-2001> <12:14:33> ardel: last array to be deleted not found
> <Mar20-2001> <12:14:33> ERROR 2
> <Mar20-2001> <12:14:33> END
>
> --
> ------------------------------------------------------------------------
>
> Dr. David W. Price MA CChem MRSC Tel: +44 (0)118 9875123 extn
> 7415
> Department of Chemistry, Fax: +44 (0)118 9316331
> University of Reading, mailto:d.w.price_at_reading.ac.uk
> Whiteknights,
> READING
> RG6 6AD
> U.K.
>
> ------------------------------------------------------------------------
>
Received on 2001-03-21 01:48:42