Re: Re:Re: Wrong number of basis-sets stored!

From: Alex Balaeff (abalaeff_at_polarisqb.com)
Date: Wed Sep 02 2020 - 20:17:40 CDT

Zhihong:

You should comment out the line

Continuing a job from the restart files

Like this:

#Continuing a job from the restart files

Best,

Alexander.

On Wed, Sep 2, 2020 at 8:33 PM 辛志宏 <xzhfood_at_njau.edu.cn> wrote:
>
> Dear Atanu,
> Thank you for your help, please find the NAMD config and log file at the attachment.
>
> Zhihong Xin
>
>
>
>
>
> 发件人:"Acharya, Atanu" <aacharya42_at_gatech.edu>
> 发送日期:2020-09-03 02:45:48
> 收件人:"辛志宏" <xzhfood_at_njau.edu.cn>
> 抄送人:"namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>
> 主题:Re: namd-l: Wrong number of basis-sets stored!
>
> Dear Zhihong,
> Seems like there might be a typo in the input file.
>
> ERROR: The following variables were set in the
> ERROR: configuration file but are NOT VALID
> ERROR: Continuing
> FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE
>
> Could you please share you config file?
>
> Atanu
>
> On Sep 2, 2020, at 10:48 AM, 辛志宏 <xzhfood_at_njau.edu.cn> wrote:
>
> Zhihong
>
>
>

-- 
 -----
  Dr. Alexander Balaeff
  Polaris Quantum Biotech
  www.PolarisQB.com
  (919)-270-5772

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