From: Alex Balaeff (abalaeff_at_polarisqb.com)
Date: Wed Sep 02 2020 - 22:08:03 CDT
Yep, you are back to ORCA problems:
[file orca_tools/Tool-GTO-Bases/basissets.cpp, line 706]: Wrong number
of basis-sets stored!
Something is wrong with your QM system that throws ORCA off balance.
(So it crashes and doesn't create the QM forces file, hence the next
NAMD error message.) Either with this specific system, or with the
ORCA setup on your computer.
To rule out the latter, try running test jobs with ORCA. If it works,
next try running a simpler QMMM system, perhaps, a single QM water
molecule in a box of MM water? If that works, look for the errors in
setting up the ORCA input file in your protein system. Did the
NAMD/ORCA interface set up all the ORCA input files correctly? (in
that temporary ORCA directory, /dev/shm/...) Did it place the link
atoms capping the broken QM-to-MM covalent bonds correctly? In which
aspects do the ORCA input files generated by NAMD differ from the
input files you used for your standalone ORCA tests? Etc.
On Wed, Sep 2, 2020 at 10:25 PM 辛志宏 <xzhfood_at_njau.edu.cn> wrote:
>
>
> 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
>
>
-- ----- Dr. Alexander Balaeff Polaris Quantum Biotech www.PolarisQB.com (919)-270-5772
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