[molpro-user] A question about 'SMILES' module in molpro

[Andy May]

The problem is you have not compiled the slater code. From the manual,
section 'SMILES':

"This code is not included in binary versions of Molpro, and by default
the code is not included when building from source code; one should use
the -slater configure option to enable compilation of the code."

Best wishes,

Andy

On 09/02/11 01:59, Cong Wang wrote:
> Hello everyone,
> 
>   Excuse me, I tried to run a calculation with SMILES module in molpro
> 2010.1. I received this error message
> 
> ***********
>  FILE 1 RECORD    1290 OFFSET=          0. NOT FOUND
> 
>  Records on file 1
> 
>  IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT
> PREV   PARENT  MPP_STATE
>    1     500  VAR          4096.   102002.         df          0
> 0      0      1
>    2     610  BASINP     106098.     8192.         df          0
> 0      0      1
>    3    1300  ERIS       114290.        1.         df          0
> 0      0      0
> 
>  ? Error
>  ? Record not found
>  ? The problem occurs in readm
> 
>  GLOBAL ERROR fehler on processor   0
> **********
> 
>   What is the reason for that and how to solve this problem? Here is
> the output file in the end of this letter.
> 
> Thank you very much in advance
> with best regards
> sincerely yours,
> Cong Wang
> 
> 
> ********
> 
>  ARCHNAME  : Linux/x86_64
>  FC        : /opt/intel/Compiler/11.1/073/bin/intel64/ifort
>  FCVERSION : 11.1
>  BLASLIB   : -L/opt/intel/Compiler/11.1/073/mkl/lib/em64t
> -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
>  id        : qcri
> 
>  Nodes     nprocs
>  qcri31       1
>  ga_uses_ma=false, calling ma_init with nominal heap.
>  GA-space will be limited to   8.0 MW (determined by -G option)
> 
>  Using DEFAULT tuning parameter for ncache   :   16384
>  Using DEFAULT tuning parameter for mflopdgm :   10000
>  Using DEFAULT tuning parameter for mflopdgv :    4000
>  Using DEFAULT tuning parameter for mflopmxm :    5000
>  Using DEFAULT tuning parameter for mflopmxv :    4000
>  Using DEFAULT tuning parameter for mindgm   :       1
>  Using DEFAULT tuning parameter for mindgc   :       4
>  Using DEFAULT tuning parameter for mindgf   :    5000
>  Using DEFAULT tuning parameter for mindgl   :       4
>  Using DEFAULT tuning parameter for mindgr   :       1
>  Using DEFAULT tuning parameter for mindgv   :      20
>  Using DEFAULT tuning parameter for mxmblk   :      64
>  Using DEFAULT tuning parameter for mxmbln   :      64
>  Using DEFAULT tuning parameter for nroll    :       2
> 
>  mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
>  default implementation of scratch files=df
> 
>  memory,20,m
> 
>  geomtyp=zmat
>  geometry={
>  h;
>  h,h,r
>  }
> 
>  r=1.0
> 
> 
>  intyp='SLATER'
>  basis=VB1
> 
> 
>           !basis=cc-pvdz
> 
>  hf
> 
> 
> 
> 
> 
> 
>  Variables initialized (664), CPU time= 0.00 sec
>  Commands  initialized (461), CPU time= 0.01 sec, 486 directives.
>  Default parameters read. Elapsed time= 0.03 sec
> 
>  Using DEFAULT tuning parameter for mpplat   :    1000
>  Using DEFAULT tuning parameter for mppspeed :      20
>  Checking input...
>  Passed
> 1
> 
> 
>                                          ***  PROGRAM SYSTEM MOLPRO  ***
>                          Copyright, University College Cardiff
> Consultants Limited, 2008
> 
>                                     Version 2010.1 linked 24 Dec 2010 18:40:42
> 
> 
>  **********************************************************************************************************************************
>  LABEL *
>  Linux-2.6.18-128.el5/qcri31(x86_64) 64 bit mpp version
>                   DATE: 09-Feb-11          TIME: 10:55:37
>  **********************************************************************************************************************************
> 
>  Patch level:      8
>  **********************************************************************************************************************************
>  SETTING GEOMTYP        =    ZMAT
>  SETTING R              =         1.00000000
>  SETTING INTYP          =    SLATER
> 
>  Variable memory set to   20000000 words,  buffer space   230000 words
> 
>  SETTING BASIS          =    VB1
>  Recomputing integrals since basis changed
> 
> 
>  NUMBER OF SORTED TWO-ELECTRON INTEGRALS:          0.     BUFFER LENGTH:  32768
>  NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:          0      RECORD LENGTH: 524288
> 
>  Memory used in sort:       0.56 MW
> 
>  FILE 1 RECORD    1290 OFFSET=          0. NOT FOUND
> 
>  Records on file 1
> 
>  IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT
> PREV   PARENT  MPP_STATE
>    1     500  VAR          4096.   102002.         df          0
> 0      0      1
>    2     610  BASINP     106098.     8192.         df          0
> 0      0      1
>    3    1300  ERIS       114290.        1.         df          0
> 0      0      0
> 
>  ? Error
>  ? Record not found
>  ? The problem occurs in readm
> 
>  GLOBAL ERROR fehler on processor   0
> ****************
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