From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Wed Sep 02 2020 - 21:25:09 CDT
Thank you Alexander,
I comment the "Continuing a job from the restart files", the isse was solved, a new error occoured,
.........................
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 7 took 0.000311636 s, 195.152 MB of memory in use Info: Startup phase 8 took 3.5698e-05 s, 195.152 MB of memory in use Info: Startup phase 9 took 4.6682e-05 s, 195.152 MB of memory in use Info: Startup phase 10 took 3.589e-05 s, 195.152 MB of memory in use Info: Startup phase 11 took 3.5717e-05 s, 195.152 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 8.3965e-05 s, 195.152 MB of memory in use Info: CREATING 574 COMPUTE OBJECTS Info: Startup phase 13 took 0.00159058 s, 196.34 MB of memory in use Info: Startup phase 14 took 5.0467e-05 s, 196.34 MB of memory in use Info: Startup phase 15 took 0.000121969 s, 199.719 MB of memory in use Info: Finished startup at 0.808486 s, 199.719 MB of memory in use TCL: Minimizing for 100 steps Info: List of ranks running QM simulations: 0. [file orca_tools/Tool-GTO-Bases/basissets.cpp, line 706]: Wrong number of basis-sets stored! ------------- Processor 0 Exiting: Called CmiAbort ------------ Reason: FATAL ERROR: Error reading QM forces file. FATAL ERROR: Error reading QM forces file.
Thank you for your kindly help.
Zhihong XIn
发件人：Alex Balaeff <abalaeff_at_polarisqb.com>
发送日期：2020-09-03 09:17:40
收件人：namd-l <namd-l_at_ks.uiuc.edu>,"辛志宏" <xzhfood_at_njau.edu.cn>
抄送人："Acharya, Atanu" <aacharya42_at_gatech.edu>
主题：Re: namd-l: Re:Re: namd-l: Wrong number of basis-sets stored!>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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