GAMESS Installation on 32-Bit Microsoft Windows Operating Systems

This guide provides step-by-step instructions for downloading the files needed to install the 32-bit native GAMESS binary on a 32-bit Microsoft Windows operating system. WARNING: Applications on 32-bit Windows operating systems are limited to a 2 GB memory space. Jobs requiring more than 2 GB (256 MWORDS) will necessitate switching to a 64-bit Windows operating system. Step 1: Please ensure that all High Priority updates for the operating system are installed

The following three files will be downloaded and installed: 1) Microsoft Visual C++ 2010 Redistributable Package (x86) This will install the Windows libraries that are needed for the GAMESS binary 2) HPC Pack 2008 R2 MS-MPI Redistributable Package with Service Pack 1 Communication protocol used for both serial and parallel runs 3) GAMESS for Microsoft Windows 32-Bit The native Windows binary of GAMESS built using the Portland Group (PGI) compilers

Microsoft Visual C++ 2010 Redistributable Package (x86)

1) The Microsoft Visual C++ 2010 Redistributable Package (x86) can be obtained from the following link: http://www.microsoft.com/downloads/en/details.aspx?FamilyID=a7b7a05e-6de6-4d3a-a423-37bf0912db84 It can also be found by searching for Microsoft Visual C++ 2010 Redistributable Package (x86) Download the following file: vcredist_x86.exe

2) Double-click on the vscredist_x86.exe file to install the Microsoft Visual C++ 2010 Redistributable Package (x86) 3) Click on Install then click on Finish after the installation is complete

HPC Pack 2008 R2 MS-MPI Redistributable Package with Service Pack 1

1) The HPC Pack 2008 R2 MS-MPI Redistributable Package with Service Pack 1 can be obtained from the following link: http://www.microsoft.com/downloads/en/details.aspx?FamilyID=ce888449-0e71-44f3-a2fc-947ec57ff90f It can also be found by searching for HPC Pack 2008 R2 MS-MPI Redistributable Package with Service Pack 1 Download the following files: mpi_x86.msi and redist.txt

2) Double-click on the mpi_x86.msi file to install the HPC Pack 2008 R2 MS-MPI Redistributable Package with Service Pack 1

3) Click on Next to proceed with the installation

4) Click on Finish to complete the installation

GAMESS for Microsoft Windows 32-Bit

1) To obtain the GAMESS for Microsoft Windows 32-Bit Binary, visit the following link: http://www.msg.ameslab.gov/gamess/download.html

2)

After reading the information on the webpage, click on the red link obtaining GAMESS

3) Read the GAMESS User License Agreement 4) For those that agree with the terms of the GAMESS User License Agreement, enter your email address and check the box for GAMESS version for Microsoft Windows on the GAMESS registration page

5) Scroll down and click on Submit Request

6)

You will receive an email in the next few days with download instructions

7) Click on the link in the email then click on the link for 32-bit native Windows build

8) Enter the username source and the password given in the email

9) Double-click on the GAMESS.Windows.32.current.msi file to install the GAMESS for Microsoft Windows 32Bit Binary 10) Click on Next to proceed with the installation

11) Click on Finish to complete the installation

The default installation directory for GAMESS on 32-bit Microsoft Windows is C:\gamess.32

The file parameters.gms specifies the location of the GAMESS folder and other directories locations

If GAMESS is installed in a different location then the parameters.gms file will need to be updated

1) Click on Start. Select Run. Type in cmd and then click OK.

This will open up the Windows command prompt. 2) To navigate the terminal window to the GAMESS folder: type in cd c:\gamess.32 and press enter

3) To list the contents of the current directory: type in dir and press enter

The files runall.bat and rungms.bat are Windows batch files (UNIX equivalent of a script file).

Testing GAMESS on Microsoft Windows (32-Bit)

The runall.bat file will run all the GAMESS exam files that are located in the test directory. 1) To run all the GAMESS exam files in serial: type in runall.bat 11-32 1 and press enter

The first argument specifies the name of the GAMESS binary: gamess.11-32.exe The second argument specifies the number of compute processes: 1 If this is the first time running GAMESS then a Windows Security Alert may pop up for the GAMESS binary and for Microsoft HPC MPI Process Manager 2) Click on Unblock on the Windows Security Alert pop up for the GAMESS binary and for the Microsoft HPC MPI Process Manager

The runall.bat batch script will run all 44 exam files. The log files can be found in the GAMESS directory.

Each log file can be opened in a text editor.

Successful runs are indicated near the end of the file: EXECUTION OF GAMESS TERMINED NORMALLY

3) Check each log file to ensure that each exam file complete successfully Next, run each exam file in parallel (2 compute processes). 4) Delete all restart files (*.dat, *.rst, *.trj,) in the scr directory 5) To run all the GAMESS exam files in parallel (2 compute processes): type in runall.bat 11-32 2 and press enter

Running GAMESS on Microsoft Windows (32-Bit)

The rungms.bat file is used to run GAMESS. The rungms.bat requires 4 arguments. Usage: rungms.bat [input] [version] [ncpus] [ppn] [logfile] [input] = The filename of the input [version] = The GAMESS version number [ncpus] = The number of compute processes requested for this job (default: 1) [ppn] = The number of compute processes per node (default: 0) The default is for running on a single node (workstation). This script is not set to run across nodes. The value of [ppn] must be 0. So either pass 0 as your 4th argument or leave it blank. [logfile] = If a 5th argument is passed then the output of the GAMESS run is redirected from the terminal window to the name of this file.

Examples:
To run an input name sarom.inp using a GAMESS binary gamess.11-32.exe on 1 compute process with the output shown in the windows terminal, execute the following command: rungms.bat sarom.inp 11-32 1 0 To run an input name sarom.inp using a GAMESS binary gamess.11-32.exe on 1 compute process with the output saved to sarom.log, execute the following command: rungms.bat sarom.inp 11-32 1 0 sarom.log To run an input name sarom.inp using a GAMESS binary gamess.11-32.exe on 2 compute process with the output shown in the windows terminal, execute the following command: rungms.bat sarom.inp 11-32 2 0 To run an input name sarom.inp using a GAMESS binary gamess.11-32.exe on 2 compute process with the output saved to sarom.log, execute the following command: rungms.bat sarom.inp 11-32 2 0 sarom.log

Troubleshooting
The GAMESS binaries have been tested on 32-bit Microsoft Windows XP, 7, Server 2003 operating systems with the most recent security patches installed. For an independent discussion forum for GAMESS users, please visit the following Google Group: http://groups.google.com/group/gamess Comments and suggestions pertaining to this document may be sent to: ssok1@iastate.edu

This document was last updated on 5/26/2011 2:19:04 AM