Hi Andy:
Thank you very much - that worked.
Best regards,
Andriy
--------------------------------------------------
Dr. Andriy Kovalenko
University of Alberta
On Wed, Sep 20, 2023 at 10:14 PM Goetz, Andreas <awgoetz.ucsd.edu> wrote:
> Hi Andriy,
>
> Please set QUICK_BASIS as environment variable (not shell variable). With
> bash you can do this as follows, assuming that AMBERHOME is set correctly:
>
> export QUICK_BASIS=“$AMBERHOME/AmberTools/src/quick/basis"
>
> As a note aside, this should be automatically done when sourcing the Amber
> resource file amber.sh.
>
> Thanks for using QUICK!
>
> All the best,
> Andy
> —
> Dr. Andreas W. Goetz
> Associate Research Scientist
> San Diego Supercomputer Center
> Tel: +1-858-822-4771
> Email: agoetz.sdsc.edu
> Web: www.awgoetz.de
>
> On Sep 20, 2023, at 10:11 AM, Andriy Kovalenko via AMBER <
> amber.ambermd.org> wrote:
>
> Hello,
>
> My attempt to run the initial sample of water on QUICK
>
> DFT BASIS=cc-pVDZ CUTOFF=1.0d-10 DENSERMS=1.0d-6 ENERGY
> O -0.06756756 -0.31531531 0.00000000
> H 0.89243244 -0.31531531 0.00000000
> H -0.38802215 0.58962052 0.00000000
>
> returned this:
>
> | TASK STARTS ON: Wed Sep 20 10:53:25 2023
> | INPUT FILE : H2O.inp
> | OUTPUT FILE: H2O.out
> | DATA FILE : H2O.dat
> | BASIS SET PATH: /home/amber22/AmberTools/src/quick/basis
>
> . Read Job And Atom
>
> KEYWORD=DFT BASIS=CC-PVDZ CUTOFF=1.0D-10 DENSERMS=1.0D-6 ENERGY
>
>
> ============== JOB CARD =============
> METHOD = DENSITY FUNCTIONAL THEORY
> DIRECT SCF
> SAD INITAL GUESS
> USE DIIS SCF
> PRINT ENERGY EVERY CYCLE
> READ SAD GUESS FROM FILE
> STANDARD GRID = SG1
> MAX SCF CYCLES = 200
> MAX DIIS CYCLES = 10
> DELTA DENSITY START CYCLE = 3
> COMPUTATIONAL CUTOFF:
> TWO-e INTEGRAL = 0.100E-09
> BASIS SET PRIME = 0.100E-10
> MATRIX ELEMENTS = 0.100E-09
> BASIS FUNCTION = 0.100E-05
> DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05
>
> | Error: basis_link file is not accessible.
>
> Check if QUICK_BASIS environment variable is set.
>
> | Error Termination. Task Failed on: Wed Sep 20 10:53:25 2023
>
> This continues even after I set QUICK_BASIS to the position where it is
> located:
> QUICK_BASIS="/home/amber22/AmberTools/src/quick/basis"
>
> Please advise.
>
> Thank you
>
>
> Dr. Andriy Kovalenko
>
> University of Alberta
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Received on Thu Sep 21 2023 - 08:30:02 PDT
