[RMCProfile-users] error when using gasp

[Enyuan Hu]

Dear Matt,

Many thanks for the quick reply and the solution. The problem was solved by
using the files you provided. I did a little comparison between the files I
previously used and those you provided. I found the difference is in the
rmc6f file. In the file I used, it's like:

     1   Sr [1]    0.081829    0.998178    0.062795    11   0   0   0

In the file you provided, it's like:

     1   Sr    0.081588    0.998857    0.062879    17   0   0   0

So I don't know if it is the '[1]' part that is causing the problem.
Anyway, many thanks for your help.

best,
Enyuan

On Thu, May 18, 2017 at 8:02 AM, Tucker, Matthew G. <tuckermg at ornl.gov>
wrote:

> Dear Enyuan,
>
> When I have seen an error with the gasp command it is usually caused by
> the input files.
>
> So please download and try the files in this zip file
> https://www.dropbox.com/s/n9i0ew5fol8ze2c/gasp_test.zip?dl=0
>
> Then if it work perhaps you could look to see which file was not produced
> correctly and let us know. If gasp still doesn’t work please let us know
> and we will look into this further.
>
> Best wishes,
> Matt
>
>
> On 5/17/17, 11:31 PM, "rmcprofile-users on behalf of Enyuan Hu" <
> rmcprofile-users-bounces at rmcprofile.org on behalf of bearcharge at gmail.com>
> wrote:
>
>     Dear all,
>
>     The following error message appeared when I was following the tutorial
> ex_4
>     and tried to use the gasp command in RMCProfile:
>
>     run-time error M6201: MATH
>     - sqrt: DOMAIN error
>     Image              PC        Routine            Line        Source
>     gasp.exe           0043BE69  Unknown               Unknown  Unknown
>
>     because of this error, there was no .com file produced and that
> prevented
>     me from further exploring the functionalities of gasp. I was wondering
> if
>     this situation has been reported before? thanks!
>
>     Enyuan Hu
>     *Research associate*
>     *Chemistry Department*
>     *Brookhaven National Laboratory, Upton, NY 11973*
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