agoetz
commented
4 months ago F functions have been enabled in QUICK-24.03 and AmberTools24.
By default QUICK-24.03 either standalone or distributed with AmberTools24 compiles without F function support. If you want to enable F functions, then you have to add -DENABLEF=TRUE when running cmake. Please note that the GPU code will take a long time to compile.
Note this will not work with older versions of QUICK or AmberTools.
KEYWORD=UDFT B3LYP BASIS=DEF2-SVP SCF=9999 DENSERMS=.0000010000 CUTOFF=.0000000100 GRADCUTOFF=.0000001000 BASISCUTOFF=.0000010000 CHARGE=0 MULT=2 GRADIENT EXTCHARGES ============== JOB CARD ============= METHOD = DENSITY FUNCTIONAL THEORY USING LIBXC VERSION: 4.3.4 FUNCTIONAL INFORMATION: NAME = B3LYP FAMILY = HYBRID GGA KIND = EXCHANGE CORRELATION DIRECT SCF SAD INITAL GUESS UNRESTRICTED SYSTEM USE DIIS SCF PRINT ENERGY EVERY CYCLE READ SAD GUESS FROM FILE EXTERNAL CHARGES STANDARD GRID = SG1 GRADIENT CALCULATION MAX SCF CYCLES = 9999 MAX DIIS CYCLES = 10 DELTA DENSITY START CYCLE = 3 COMPUTATIONAL CUTOFF: TWO-e INTEGRAL = 0.100E-07 BASIS SET PRIME = 0.100E-08 MATRIX ELEMENTS = 0.100E-09 BASIS FUNCTION = 0.100E-05 GRADIENT CUTOFF = 0.100E-06 DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05 BASIS SET = DEF2-SVP, TYPE = CARTESIAN | BASIS FILE = /usr/local/PROGRAMS/amber22/AmberTools/src/quick/basis/DEF2-SVP.BAS
@ Finish reading job
@ Begin SAD initial guess
For Atom Kind = 1 ELEMENT = S BASIS FUNCTIONS = 19 For Atom Kind = 2 ELEMENT = N BASIS FUNCTIONS = 15 For Atom Kind = 3 ELEMENT = C BASIS FUNCTIONS = 15 For Atom Kind = 4 ELEMENT = H BASIS FUNCTIONS = 5 For Atom Kind = 5 ELEMENT = FE
**| Error: Support for F functions is disabled. Please recompile the code with support for F functions.
| Error Termination. Task Failed on: Sun Jun 2 22:00:14 2024**