running intel fortran on a macOS BigSur (version 11.7.6)

metzgeriana · ‎05-16-2023

I have been working on atom-in-molecule polarizabilities using CNDOP, a program much modified from CNINDO (CNINDO was first written about 1970 by Paul Dobosch in the group of John A. Pople). I am using a Mac laptop (MacOS Big Sur version 11.7.6).

Intel keeps improving its Fortran. It used to have a messy library call for the run-time Fortran program library. Instead, to provide automatic access from the FORTRAN compiler to the library, I installed oneAPI HPB Toolkit (version 2023.1) inter-oneapi-ifort-runtime-2023.1.0.43547, and then installed ifort (version of March 2023).

A simple numbering program num.FOR was written to

(i) access a short data set, called CNI.txt with alphanumeric text written by Microsoft Word, with margins set between columns 1 and 72 (old Hollerith “IBM” card convention) and FORTRAN commands entered between column 7 and 72, and statement numbers entered between column 1 on 5, and comment cards designated as a comment by a “C” in column 1.

(ii) copy the lines of CNI.txt one at time and place them into file FOR.06, but append “CNI” in columns 73,74, and 75, and line numbers right-justified in columns 76 to 80.

BEG 1 = = = = = FORTRAN program num.FOR

C234567

CHARACTER*1 A(72)

LINPUT=05

OPEN (UNIT=5,FILE='desktop/CNI.txt',STATUS='OLD')

LOUTPT=06

OPEN (UNIT=6,FILE='desktop/FOR.06',STATUS='REPLACE')

DO 4 I=1,500

READ (LINPUT,1) (A(K),K=1,72)

1 FORMAT (72A1)

WRITE (LOUTPT,2) I

2 FORMAT (' READING LINE NUMBER',I5)

WRITE (LOUTPT,3) (A(K),K=1,72),I

3 FORMAT (72A1,'CNI',I5)

4 CONTINUE

5 STOP

END

END 1 = = = = = FORTRAN program num.FOR

The input data (file CNI.txt) are:

BEG 2 = = = = = data file CNI.txt

BLOCK DATA

COMMON/ORB/ORB(9)

COMMON/PERTBL/EL(18)

COMMON /OPTION/OPTION,OPNCLO,HUCKEL,CNDO,I NDO,CLOSED,OPEN

INTEGER OPTION,OPNCLO,HUCKEL,CNDO,INDO,CLOSED,OPEN

INTEGER ORB,EL

DATA CNDO/'CNDO'/

DATA INDO/'INDO’/

DATA OPEN/’OPEN'/

DATA CLOSED/’CLSD'/

DATA ORB/’ S’,' PX',' PY',' PZ',' DZ2',' DXZ’,’ DYZ','DX-Y',

1' DXY’/

C234567

DATA EL/’ H’,’ HE’,’ LI’,’ BE’,’ B’,’ C’,’ N’,’ O’,

’ F’,’ NE’,’ NA’,’ MG’,’ AL’,’ SI’,’ P’,’ S’,

2 ’ CL’,’ AR’/

END

C PROGRAM CNINDO

IMPLICIT REAL*8(A-H,O-Z)

COMMON/ARRAYS/ABC(19200)

COMMON/INFO/NATOMS,CHARGE,MULTIP,AN(39),C(35,3),N

COMMON /PERTBL/EL(18)

COMMON /ORB/ORB(9)

COMMON/GAB/XYZ(2000)

COMMON/INFO1/CZ(35),U(80),ULIM(35),LLIM(35),NELECS,OCCA,OCCB

COMMON /OPTION/OPTION,OPNCLO,HUCKEL,CNDO,INDO,CLOSED,OPEN

COMMON /AUXINT/A(17),B(17)

INTEGER OPTION,OPNCLO,HUCKEL,CNDO,INDO,CLOSED,OPEN

INTEGER ORB,EL,AN,CHARGE,CZ,U,ULIM,OCCA,OCCB

C INPUT IS READ IN THE FOLLOWING ORDER

C (1) AN IDENTIFICATION CARD WH!CH 1s PRINTED AT THE BEGINNING OF THE RUN

C (2) OPTION (WAVE FUNCTION OPTION) AND OPNCLO(OPEN OR CLOSED SHELL)

C THE FORMAT IS A4,1X,A4 AND THE KEY WORDS ARE·-

FOR THE WAVEVUNCTON (A4) CNDO INOO
FOR THE OPEN-CLOSED OPTION (A6) OPEN CLSD

C (3) NATOMS, CHARGW, MULTI FORMAT (3I4)

C (4) ATOMIC NUMBER, X COORDINATE, Y COORDINATE, Z COORDINATE - 1 CARD/ATOM

C FORMAT(l4,3(3X,F12.7)

C*****************************************************************************

LINPUT=05

OPEN (UNIT=LINPUT,FILE='desktop/cni.DAT',STATUS='OLD')

LOUTPT=06

OPEN (UNIT=LOUTPT,FILE='desktop/FOR.06',STATUS='REPLACE')

C--------CALL DATE AND TIME: DATE COMES AS YYYYMMDD;-----------------------

C TIME COMES AS HHMMSS.SSS

CALL DATE_AND_TIME (B(1),B(2),B(3),DATE_TIME)

WRITE (LOUTPT,1) LINPUT,LOUTPT, B(1),B(2)

1 FORMAT (' CNINDO (QCPE 141- UPDATED 23 APR 2023)'/

1' R.M.METZGER, UNIV. OF ALABAMA'/' ',65('-')/

2' CARD READER INPUT ON FORTRAN LOGICAL LINPUT=',I3/

3' LINE PRINTER OUTPUT ON FORTRAN LOGICAL LOUTPT=',I3/

4' (PARTIAL ALPHA RUNS)'/' ',69('-')/' DATE (FORMAT:YYYYMMDD)=',

5 A8,' TIME (FORMAT:HHMMSS.SSS)=',A10/' ',69('-'))

READ (5,20) (AN(I),I=1-20)

WRITE (6,30) (AN(I0,i=1.20)

READ (5,40) OPTION,OPNCLO

WRITE (6,45) OPTION,OPNCLO

READ (5,50) NATOMS,CHARGE,MULTIP

WRITE (6,60) NATOMS,CHARGE,MULTIP

DO 10 I =1,NATOMS

READ(5,70) AN(l),C(I,1),C(I,2),C(I,3)

WRITE(6,70) AN(l),C(l,I),C(I,2),C(I,3)

C CONVERSION OF COORDINATES RROM ANGSTROMS TO ATOMIC UNITS

DO 9 J=1,3

9 C(I,J)= C(I,J)/0.529167D0

10 CONTINUE

IF (OPTION.EQ.CNDO) GO TO 6

1 DO 5 I= 1,NATOMS

IF (AN(I).LE.9) GO TO 4

2 WRITE (6,3)

3 FORMAT(5X,46HTHIS PROGRAM DOES NOT DO INDO CALCULATIONS FOR,

1 51H MOLECULES CONTAINING ELEMENTS HIGHER THAN FLUORINE)

STOP

4 CONTINUE

5 CONTINUE

6 CONTINUE

CALL COEFFT

CALL INTGRL

IF (OPNCLO.EQ.OPEN) GO TO 90

80 CALL HUCKCL

CALL SCFCLO

CALL CPRINT

GO TO 100

90 CALL HUCKOP

CALL SCFOPN

CALL OPRINT

100 CONTINUE

20 FORMAT(20A4)

30 FORMAT(1H1,5X,20A4)

40 FORMAT(A4,1X,A4)

45 FORMAT(5X,A4,1X,A4)

50 FORMAT(3I4)

60 FORMAT(/5X,l4,’ATOMS CHARGE=’,I4, MULTIPLICITY’_MUU

70 FORMAT(I4,3(3X,F12.7

CALL EXIT

STOP

END

END 2 = = = = = = = of data set CNI.txt

The command lines in Terminal are:

BEG 3 = = = = =

ifort desktop/num.FOR -o desktop/num.exe

exec desktop/num.exe

END 3= = = = =

The results on Terminal are:

BEG 4 = = = = = entries in Terminal (in red: my input)

Last login: Tue May 16 07:10:48 on ttys000

robertmetzger@Roberts-MBP ~ % ifort desktop/num.FOR -o desktop/num.exe

robertmetzger@Roberts-MBP ~ % exec desktop/num.exe

forrtl: severe (24): end-of-file during read, unit 5, file /Users/robertmetzger/desktop/CNI.txt

Image PC Routine Line Source

num.exe 00000001066D754B for__io_return Unknown Unknown

num.exe 00000001066F8EAC for_read_seq_fmt Unknown Unknown

num.exe 00000001066BFCB8 MAIN__ Unknown Unknown

num.exe 00000001066BFB6E main Unknown Unknown

[Process completed]

END 4 = = = = = of entries in Terminal (in red: my input)

The output on FOR.06 is:

BEG 5 = = = = = = = output file FOR.06

READING LINE NUMBER 1

BLOCK DATA

COMMON/ORB/ORB(9)

COMMON/PERTBL/EL(18)

COMMON /OPTIONCNI 1

READING LINE NUMBER 2

CNI 2

READING LINE NUMBER 3

IMPLICIT REAL*8(A-H,O-Z)

COMMON/ARRAYS/ABC(19200CNI 3

END 5 = = = = = = = of output file FOR.06

Clearly the FORTRAN instructions are not carried out correctly...... AM I MISSING SOME ESSENTIAL LIBRARY ROUTINES?

Why do some lines of the input file CNI.txt reproduce on output file FOR.06, but without title “CNI” and line numbers past column 72?

Am I foolish to insist one command-line mode, instead of Micsrosoft Visual Basic mode?

HELP !!!!

Ron_Green · ‎05-17-2023

please attach your files. Cut and paste from a web post adds spaces, newlines, etc.