Fortran Installation, Compiling, Coding

Fortran77
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Several homework assignments are going to be computational, where students will be provided a Fortran77 program to compile, modify, and play with Why Fortran77?
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very easy to learn suited for scientific computations compilers freely available for PC/Mac only language I know "

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How to install Fortran77 compilers in PC and Mac How to compile and run Fortran77 programs How to code in Fortran77

Fortran Installation for Mac OS X Step 1: Xcode installation

Command line program development often uses Unix utilities when developing and compiling a project. These utilities are available as part of the Xcode Tools that come with OS X. However, they are not installed by default. To install Xcode use the following instructions:

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Insert Mac OS X Installation DVD. Navigate to the Optional Installs: Xcode Tools folder. Double-click XcodeTools.mpkg. Follow the prompts, but at Installation Type, click the Customize button. Uncheck all the components and check only Unix Development Support. In particular, Developer Tools Essentials should be unchecked (saving you 2.5GB of disk space)! Provide your password for the installation to proceed. The latest version of Xcode Tools can be obtained by registering for a free ADC membership and then downloading the latest version of Xcode from Apple (caution: it is > 1GB!).

Fortran Installation for Mac OSX Step 2: g77 Compiler installation

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download g77-intel-bin.tar.gz (Intel Mac only) from

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http://prdownloads.sourceforge.net/hpc/g77-intel-bin.tar.gz?download

OR download g77-bin.tar.gz (PowerPC only) from

http://prdownloads.sourceforge.net/hpc/g77-bin.tar.gz?download

If your browser did not automatically unzip the file, then > gunzip g77-bin-intel.tar.gz Install the distribution > sudo tar -xvf g77-bin.tar -C / which puts everything in /usr/local

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G77 documentation is available at http://gcc.gnu.org/onlinedocs/ and another useful site is: http://hpc.sourceforge.net/ Note that the above procedures refer to installation of fortran77 binaries; you dont want to install fortran77 from source code (only for experts).

Fortran Installation for Windows FORCE compiler

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Advantages of FORCE

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Not only a compiler, but also an editor Compatible with Windows XP, 7, Vista Compiles 77, 90, 95, etc

Install Force209GFortranSetup.exe http://force.lepsch.com/2009/05/ downloads.html Begin installation. Use Full installation, with extra examples/documents. Make sure to associate ALL .f like files to FORCE

Compiling Fortran programs using the g77 compiler on Mac OS X

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Open a Terminal it should be in your /Applications/Utilities/ folder or directory Go to the program directory using the cd command, e.g., if your programs are located in /Users/garya/NANO110/ directory (folder), then type cd /Users/ garya/NANO110 at the command prompt Compile the program using the g77 command, i.e., if the program is named nano.f and it uses a subroutine named sub.f, then type g77 nano.f sub.f at the command prompt, which should produce an executable called a.out within the same directory Execute the compiled program by typing ./a.out at the command prompt, which should start to produce the output To visualize the program, you can use any text editor. I personally prefer to use the text editor that comes with Xcode, which colors the text according to the fortran program commands

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Compiling Fortran programs using the FORCE compiler on PCs

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Double click on the FORCE icon on your terminal and it should open the editor on the right Click on the File menu and use the open to upload your program into the FORCE editor To compile and execute the program, you just need to press the green play button This should open a command box that displays the screen output of your program. If the program is designed to run based on user-provided parameters, you can enter those in the dialog box

Fortran code in the Xcode editor

C C THIS SUBROUTINE CALCULATES THE TOTAL ! PAIR-WISE POTENTIAL ! "SUBROUTINE TOTALENERGY(RX,RY,RZ,EPOT)! "IMPLICIT NONE! C "INCLUDE 'param.h'! " "REAL*8 "REAL*8 "REAL*8 "REAL*8 "REAL*8 "REAL*8 "INTEGER RX(NATOM), RY(NATOM), RZ(NATOM)! EPOT, ELRC! R6I,R12I, PI! RXIJ,RYIJ,RZIJ,RIJSQ! RXI, RYI, RZI! LSIMBOX, LJCUTSQ! I,J! "! Pi! " " " " " " " " " "LSIMBOX=(NATOM/DENS)**(1.0D0/3.0D0)! "LJCUTSQ=LJCUT*LJCUT! C "FORCES CALCULATED FROM LENNARD-JONES POTENTIAL! "EPOT=0.0! "DO I=1, NATOM-1! " " " " RXI=RX(I)! RYI=RY(I)! RZI=RZ(I)! DO J=I+1, NATOM! "RETURN! "END C " RYIJ=RYIJ-LSIMBOX*ANINT(RYIJ/LSIMBOX)! RZIJ=RZIJ-LSIMBOX*ANINT(RZIJ/LSIMBOX)! RIJSQ=RXIJ**2+RYIJ**2+RZIJ**2! IF (RIJSQ.LE.LJCUTSQ) THEN! R6I= SIGMA**6/(RIJSQ*RIJSQ*RIJSQ) ! R12I= R6I*R6I! "! EPOT=EPOT+(-R6I+R12I)! ENDIF! ENDDO! RXIJ=RXIJ-LSIMBOX*ANINT(RXIJ/LSIMBOX) " " " RXIJ=RXI-RX(J)! RYIJ=RYI-RY(J)! RZIJ=RZI-RZ(J)! MINIMUM IMAGE CONVENTION!

"PI = 3.14159265d0 C "SIMULATION BOX LENGTH!

"ENDDO! "EPOT=4.0D0*EPSILON*EPOT! "CALCULATE THE LONG RANGE CORRECTIONS APRIORI! "ELRC = (1.0/3.0)*(SIGMA/LJCUT)**9 - (SIGMA/LJCUT)**3! "ELRC = ELRC*(8.0/3.0)*NATOM*PI*EPSILON*DENS*(SIGMA**3)! "EPOT = EPOT + ELRC!

Just Enough Fortran to Understand and Modify an Existing Code

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An excellent website for quickly learning basic Fortran77 that will allow you to understand the provided codes and even modify them slightly

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http://www.idris.fr/data/cours/lang/fortran/f90/F77.html

An excellent set of notes on learning Fortran77 that I found online

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http://maeresearch.ucsd.edu/arya/FortranGuide.pdf

Fortran77 tutorial

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http://www.geo.utexas.edu/courses/387h/Lectures/fortran %2077%20tutorial.pdf

A quick reference guide on Fortran77

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http://www.obliquity.com/computer/fortran/

Example: Calculate the potential energy of an N-particle cluster of Argon atoms

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Lets say we want to calculate the vdW energy of a 3-particle cluster of Argon atoms such that the three atoms are arranged as an equilateral triangle of side length 3.5 Angstroms. The vdW energy of interaction between 2 Argon atoms is given by the LennardJones potential ULJ = 4! [("/r)12 ("/r)6], with " = 3.41 and ! = 1.65!10-21 J. Here is what the program should look like:
C C C "Example program for NANO110 that calculates the potential energy! "of a three-atom cluster composed of Argon atoms arranged in an! "equilateral triangle configuration of side 3.5 Angstroms ! PROGRAM Energy! IMPLICIT NONE! C "Define all "REAL*8 "REAL*8 "REAL*8 "INTEGER variables! " " " "I, J "RX(3), RY(3), RZ(3)! "SIDE, POTE, SIGMA, EPSILON, PI! "RXIJ, RYIJ, RZIJ, RIJSQ, R6I, R12I ! " " "!

"Specify pi, triangle side length, sigma, and epsilon ! "PI = 3.14159! "SIDE = 3.5! "SIGMA = 3.405! "EPSILON = 1.65E-21!

Example continued
C "Specify "RX(1) = "RY(1) = "RZ(1) = "Specify "RX(2) = "RY(2) = "RZ(2) = "Specify "RX(3) = "RY(3) = "RZ(3) = the provided coordinates of first Argon atom! 0.0! 0.0! 0.0! the provided coordinates of second Argon atom! SIDE! 0.0! 0.0! the provided coordinates of third Argon atom! SIDE*COS(PI/3)! SIDE*COS(PI/6)! 0.0!

"Calculate total potential energy "! "POTE = 0.0! "DO I = 1, 2! " "DO J = I+1, 3! " " "RXIJ = RX(I) - RX(J)! " " "RYIJ = RY(I) - RY(J)! " " "RZIJ = RZ(I) - RZ(J)! " " "RIJSQ = RXIJ**2 + RYIJ**2 + RZIJ**2!

" " "R6I = SIGMA**6/(RIJSQ*RIJSQ*RIJSQ) ! " " "R12I = R6I*R6I! " "! " " "POTE = POTE + (R12I - R6I) "! " "ENDDO! "ENDDO! "POTE = 4.0*EPSILON*POTE! C "Output the total energy! "WRITE(*,*) 'Total Energy: ', POTE, ' Joules'! "END