Re: About restarting QM-MM simulation

From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Thu Feb 14 2019 - 11:33:24 CST

Thank you for the input, Gerard.
I was about to look into that myself since I did not understand the source
of the problem.
best

---
Marcelo Cardoso dos Reis Melo, PhD
Postdoctoral Research Associate
Luthey-Schulten Group
University of Illinois at Urbana-Champaign
crdsdsr2_at_illinois.edu
+1 (217) 244-5983
On Thu, 14 Feb 2019 at 10:39, Gerard Rowe <GerardR_at_usca.edu> wrote:
> Francesco,
>
> You probably already figured it out, but for others who may be reading,
> the error you experienced was an Orca syntax error.  The %maxcore ### line
> is a single-line command that doesn't get terminated with "end". Only input
> blocks like SCF, BASIS, and PAL should be terminated with "end".  It's
> confusing because it starts with %, but "%maxcore ####" is setting a global
> variable rather than initializing an input block.
>
> -Gerard
>
>
>
> ------------------------------
> *From:* owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of
> Francesco Pietra <chiendarret_at_gmail.com>
> *Sent:* Thursday, February 14, 2019 9:46 AM
> *To:* Eric Smoll; melomcr_at_gmail.com
> *Cc:* NAMD
> *Subject:* Re: namd-l: About restarting QM-MM simulation
>
> 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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