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 Wed Sep 20 2023 - 21:30:02 PDT
