Re: Re: Charm++ fatal error with QM-MM MOPAC

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Jan 10 2017 - 10:40:39 CST

Hi Marcelo:

the problem was MOZYME

hope this helps

francesco

On Tue, Jan 10, 2017 at 3:11 PM, Marcelo C. R. Melo <melomcr_at_gmail.com>
wrote:

> Hello!
>
> In NAMD, the keyword qmMult is only used when building the input for ORCA.
> When using MOPAC, all options and keywords are to be passed using the
> qmConfigLine keyword.
>
> Without more information, it seems that MOPAC is not accepting the
> requested spin-state. You could find more info in the output file inside
> the execution folder: "/dev/shm/NAMD_4ztt_C/0/"
> MOPAC will print its standard output and errors in the file:
> qmmm_0.input.aux
>
> There is nothing in NAMD that would check the options you passed in
> qmConfigLine and prevent you from using UHF or RHF, so there must be a
> conflict somewhere between the keywords and your specific system.
>
> I hope this could be of help,
> Marcelo
>
> ---
> Marcelo Cardoso dos Reis Melo
> PhD Candidate
> Luthey-Schulten Group
> University of Illinois at Urbana-Champaign
> crdsdsr2_at_illinois.edu
> +1 (217) 244-5983 <(217)%20244-5983>
>
> On 10 January 2017 at 01:56, Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
>
>> Hello:
>>
>> PROBLEM:
>> I am trying to apply QM-MM with MOPAC2016 to a protein system with
>> electron unpaired QM part. The procedure ends without errors by using the
>> default configuration
>>
>> qmMult "1 x"
>>
>>
>> qmConfigLine "PM7 XYZ T=2M 1SCF MOZYME CUTOFF=9.0 AUX LET GRAD QMMM
>> GEO-OK"
>>
>> with "x" as the supposed total multiplicity (guessed in various modes,
>> even by supposing that electrons from different unpaired species will get
>> mixed). However any output from such a configugaration is highly suspicious
>> to my eyes.
>>
>> I tried by inserting either "UHF" alone or "UHF MS=y" (with "y"
>> representing the supposed multiplicity in MOPAC mode, commenting out, or
>> not, the "qmMult "1 x"" line. UHF was made to replace 1SCF, or follow
>> it .
>>
>> In all cases, I got the error
>>
>> MOPAC Job: "/dev/shm/NAMD_4ztt_C/0/qmmm_0.input" ended normally on Jan
>>> 9, 2017, at 22:21.
>>>
>>> FATAL ERROR: Error reading QM forces file. Not all data could be read!
>>> ------------- Processor 0 Exiting: Called CmiAbort ------------
>>> Reason: FATAL ERROR: Error reading QM forces file. Not all data could be
>>> read!
>>>
>>> Charm++ fatal error:
>>> FATAL ERROR: Error reading QM forces file. Not all data could be read!
>>>
>>
>> QUESTION:
>> I would appreciate any indication where to look for the QM forces file
>> that CHARMM++ expects. Or any other suggestion that could allow running
>> QM-MM/MOPAC under UHF.
>>
>> thanks
>>
>> francesco pietra
>>
>>
>

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