Geometry optimation problem

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Geometry optimation problem

From: Wang Bingwu <wangbw_at_email.domain.hidden>
Date: Thu, 27 Jan 2005 10:26:16 +0800
X-Mailer: Open WebMail 1.53 20011216

Dear adf users,

I did some geometry optimation jobs for a large molecule has 130 atoms.It
always stopped with the following error message:
---------------------------------------------------------------------------
 STOP RECEIVED FROM 1048577
 MESSAGE: STOP RECEIVED from 786433 , tag= 3347

 
******************************************************************************

 ADF EXIT called
 STOP RECEIVED from 1048577 , tag= 3349

 
******************************************************************************

 ==================================
 Memory not completely deallocated!
 ==================================

 Number of unbalanced allocate calls: 1
 Maximum number of active allocate calls: 37

 Still allocated: 1 smat (CLSMAT)
 
******************************************************************************

                             A D F E X I T
 pp info: terminating timer clsmat p
 pp info: terminating timer clsmat
 STOP RECEIVED from 1048577 , tag= 3349

 Current Execution Stack has 3 elements
 Last to be Executed : ADF

 Stack of Active SubPrograms:
 ----------------------------
 CLSMAT
 AMOL
 ADF

-----------------------------------------------------------------------------
What's wrong about the job? Thanks.

Regards,

WangBw

----
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Chemistry Department, Peking University
Bejing, China
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Received on 2005-01-27 15:28:32

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