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.
--- 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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