Re: About restarting QM-MM simulation

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Feb 14 2019 - 08:46:34 CST

On a fresh approach, a few hours later, the following interpretation

qmConfigLine "! UKS BP86 RI SV def2/J enGrad SlowConv"
qmConfigLine "%%maxcore 2500 %%pal nproc 34 end"
# qmConfigLine "%%pal nproc 34 end"

allows the simulation running.
francesco

On Thu, Feb 14, 2019 at 11:17 AM Francesco Pietra <chiendarret_at_gmail.com>
wrote:

> 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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