[molpro-user] Fwd: Fwd: Linesearch

[Andy May]

Satyam,

Thanks, I do see this problem in 2012.1.15 but it is fixed in all 
subsequent versions, so you need to update your install.

Best wishes,

Andy

On 29/10/14 06:18, Satyam Srivastava wrote:
>
> Dear Sir,
> My output is here....
> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> Primary working directories    : /data2/satyam
>   Secondary working directories  : /data2/satyam
>   Wavefunction directory         : /home/satyam/wfu/
>   Main file repository           : /data2/satyam/
>
>   SHA1      : c51528690e241e4bfddaa1efad45229768b24895
>   NAME      : 2012.1.15
>   ARCHNAME  : Linux/x86_64
>   FC        : /usr/bin/gfortran
>   FCVERSION : 4.4.5
>   BLASLIB   : -L/home/sham/acml4.4.0/gfortran64_int64/lib -lacml -lacml_mv
>   id        : iisermohali
>
>   Nodes     nprocs
>   clus23       1
>
>   Using customized tuning parameters: mindgm=12; mindgv=16; mindgc=1;
> mindgr=1; noblas=0; minvec=7
>   default implementation of scratch files=df
>
>   ***,h2o.inp
>   basis=6-31g*
>   symmetry,nosym
>   angstrom
>   geometry={o;h,1,r;h,1,r,2,theta}
>   r=0.92
>   theta=179.999999
>   hf
>   {optg;LINESEARCH}
>
>   Variables initialized (781), CPU time= 0.01 sec
>   Commands  initialized (547), CPU time= 0.03 sec, 516 directives.
>   Default parameters read. Elapsed time= 0.14 sec
>
>   Checking input...
>
>   Unknown directive LINESEARCH for command OPTG
>
>      1 input errors found
>
>   ? Error
>   ? Input errors!
>   ? The problem occurs in check_input
> ~
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
>
>
>
>
> On Tue, Oct 28, 2014 at 9:57 PM, Andy May <MayAJ1 at cardiff.ac.uk
> <mailto:MayAJ1 at cardiff.ac.uk>> wrote:
>
>     Satyam,
>
>     I don't see this error when I try, which version of Molpro are you
>     using? Can you attach the complete output file?
>
>     Best wishes,
>
>     Andy
>
>
>     On 28/10/14 09:58, Satyam Srivastava wrote:
>
>
>
>
>         Hi molpro users,
>         I am trying linesearch in order to interpolate geometry ........I am
>         getting following error.
>
>
>
>         Here is my input.....
>            ***,h2o.inp
>            basis=6-31g*
>            symmetry,nosym
>            angstrom
>            geometry={o;h,1,r;h,1,r,2,__theta}
>            r=0.92
>            theta=179.999999
>            hf
>            {optg;LINESEARCH}
>
>         --------------------
>         outout
>            A part of my output
>            Unknown directive LINESEARCH for command OPTG
>
>               1 input errors found
>
>            ? Error
>            ? Input errors!
>            ? The problem occurs in check_input
>
>
>         Your's
>         Satyam Ravi
>
>
>
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