Re: About restarting QM-MM simulation

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Feb 14 2019 - 04:17:35 CST

Hi Eric, perhaps you can help me further about an error message concerning
input to ORCA that is unclear to me

setting in namd conf file about orca:

> qmConfigLine "! UKS BP86 RI SV def2/J enGrad SlowConv"
> qmConfigLine "%%maxcore 2500 end"
> qmConfigLine "%%pal nproc 34 end"
> qmConfigLine "%%scf MaxIter 5000 end"
> qmConfigLine "%%output Printlevel Mini Print\[ P_Mulliken \] 1
> Print\[P_AtCharges_M\] 1 end"

Error shown in /0/..TmpOut
[file orca_main/maininp1.cpp, line 14628]: ERROR: expect a '$', '!', '%',
'*' or '[' in the input

By commenting out the line
qmConfigLine "%%maxcore 2500 end"
the simulations starts regularly. The default mem 1024 gave rise to warning
in /0, while 2500 per core corresponds to less than 75% mem available on
the node.
I must have been unable to interpret correctly the Example furnished by
ORCA, or there is something else that I don't understand.
Example:
! DLPNO-CCSD(T) def2-TZVP def2-TZVP/C
%maxcore 3000
%pal
nprocs 6
end
 Thanks for advice
francesco

On Wed, Feb 13, 2019 at 7:48 PM Eric Smoll <ericsmoll_at_gmail.com> wrote:

> Hi,
>
> You asked how to increase the number of SCF iterations above the default.
> Try something like this:
>
> %scf
> MaxIter 500
> end
>
> Best,
> Eric
>
> On Wed, Feb 13, 2019 at 8:34 AM Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
>
>> Hello
>> How can NAMD-ORCA QM-MM simulations be correctly restarted? I mean in the
>> context of namd.config in Example1 tutorial:
>>
>> structure XXX_A1_box_ion.psf
>>> coordinates XXX_A1_box_ion.pdb
>>>
>>> # Output Parameters
>>> binaryoutput no
>>> outputname XXX_A1_out
>>> outputenergies 1
>>> outputtiming 1
>>> outputpressure 1
>>> binaryrestart yes
>>> dcdfile XXX_A1_out.dcd
>>> dcdfreq 1
>>> XSTFreq 1
>>> restartfreq 100
>>> restartname XXX_A1_out.restart
>>
>>
>> In particular when no SCF convergence was not yet reached (in favorable
>> cases, info says that SCF convergence is close to be reached), so that
>> XXX_A1_out.restart was not provided.
>>
>> I was also unable to find on ORCA manual how to increase the number of
>> SFC iterations above the default 125.
>>
>> Thanks for advice
>> francesco pietra
>> PS I understand that the ORCA calculation can be carried out separately
>> but I have some reasons now to let NAM-ORCA working together.
>>
>

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