[gmx-users] running CPMD with GROMACS interface in SGI irix 6.5

[Pradip Kumar Biswas]

Hi James,

It seems that the problem has no connection with QM/MM implementation 
and it is something related to CPMD compilation in your architecture. 
You can verify whether this is true by running the CPMD alone. If the 
problem persists, I suggest you to try without any optimization flag 
for the CPMD compiler and see if the problem gets over. If not,  lets 
raise the issue in the CPMD mailing list with your configuration patch 
details.

pb.

On Sep 12, 2006, at 9:10 PM, james zhang wrote:

> Hi
>  
> I got some trouble in running CPMD with GROMACS interface in SGI irix 
> 6.5. Thanks in advance
>  
> the error is
>
>  [PEAK NUMBER  116]       PEAK MEMORY      14169180 =  113.4 MBytes
>  [ALL. NUMBER  116]      TOTAL MEMORY      13983696 =  111.9 MBytes
>  ==================================================================
>
>
>  PROGRAM STOPS IN SUBROUTINE MEMORY_CHECK|  CORRUPTED MEMORY [PROC=   
> 8]
>  EIGV         390897072 CORRUPTED   390994624 CORRUPTED       12193
>  SC0          390994640 CORRUPTED   391254032 CORRUPTED       32423
>  PME          391254048 CORRUPTED   391513440 CORRUPTED       32423
>  GDE          391513456 CORRUPTED   391772848 CORRUPTED       32423
>  HGPOT        391860984 CORRUPTED   392180992 CORRUPTED       40000
>  HIPZ         392181008 CORRUPTED   394741016 CORRUPTED      320000
>  NZFFP        394741032 CORRUPTED   396297320 CORRUPTED      194535
>  NZFSP        396297336 CORRUPTED   396987776 CORRUPTED       86304
>     396987792 CORRUPTED   403238296 CORRUPTED      781312
>     403238312 CORRUPTED   416826464 CORRUPTED     1698518
>  ------------------------------------------------------------------
>  [PEAK NUMBER  116]       PEAK MEMORY      14169180 =  113.4 MBytes
>  [ALL. NUMBER  116]      TOTAL MEMORY      13983696 =  111.9 MBytes
>  ==================================================================
>
>
>  PROGRAM STOPS IN SUBROUTINE MEMORY_CHECK|  CORRUPTED MEMORY [PROC=   
> 9]
>  [PEAK NUMBER  116]       PEAK MEMORY      14169180 =  113.4 MBytes
>  [ALL. NUMBER  116]      TOTAL MEMORY      13983696 =  111.9 MBytes
>  ==================================================================
>
>
>  PROGRAM STOPS IN SUBROUTINE MEMORY_CHECK|  CORRUPTED MEMORY [PROC=  
> 10]
> PC: 0xb18ca40 MPI_SGI_stacktraceback in /usr/lib64/libmpi.so
> PC: 0xb1b5e30 PMPI_Abort in /usr/lib64/libmpi.so
> PC: 0xb1e84b8 pmpi_abort_ in /usr/lib64/libmpi.so
> PC: 0x10624edc stopgm in 
> /home/irix/meen/jzhang/qmmm/CPMD-3.11.1/SOURCE/cpmd.x
> PC: 0x1049884c memory_check in 
> /home/irix/meen/jzhang/qmmm/CPMD-3.11.1/SOURCE/cpmd.x
> PC: 0x1051866c testex in /home/irix/meen/jzhang/qmmm/CPMD- 
> 3.11.1/SOURCE/cpmd.x
> PC: 0x10447cd4 updwf in 
> /home/irix/meen/jzhang/qmmm/CPMD-3.11.1/SOURCE/cpmd.x
> PC: 0x10399770 interface in 
> /home/irix/meen/jzhang/qmmm/CPMD-3.11.1/SOURCE/cpmd.x
> PC: 0x10633614 interpt in /home/irix/meen/jzhang/qmmm/CPMD- 
> 3.11.1/SOURCE/cpmd.x
> PC: 0x10698438 cpmd in 
> /home/irix/meen/jzhang/qmmm/CPMD-3.11.1/SOURCE/cpmd.x
> PC: 0x10698510 cpmd_stuttgart in 
> /home/irix/meen/jzhang/qmmm/CPMD-3.11.1/SOURCE/cpmd.x
> PC: 0x291fc34 main in /usr/lib64/libftn.so
>
>
> -- 
> Sincerely yours,
> James jianzhang
> Department of Mechanical and Chemical Engineering
> North Carolina Agricultural and Technical State University
> 1601 East Market Street
> Greensboro, NC 27411
>  
>
>
> -- 
> Sincerely yours,
> James jianzhang
> Department of Mechanical and Chemical Engineering
> North Carolina Agricultural and Technical State University
> 1601 East Market Street
>  Greensboro, NC 27411
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--
Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
http://comppsi.csuohio.edu/groups/people/biswas.html
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