GAMESS Windows 64 Bit README THEN README AGAIN PDF

GAMESS 2016 Release 1 on Microsoft Windows: Installation and User Guide
Installer File Verison Name Compiler Math Library

gamess-64-2016-intel-linux-mkl.msi 2016-intel-linux-mkl Intel 16.4 MKL
gamess-64-2016-pgi-linux-mkl.msi 2016-pgi-linux-mkl PGI 15.10 MKL
gamess-64-2016-pgi-linux-pgi.msi 2016-pgi-linux-mkl PGI 15.10 PGI Blas
Table 1. Available installer files for GAMESS 2016 Release 1 on Microsoft Windows
There are three available installer files. The differences between the installer files are listed in Table 1. This
README will use the recommended installer file (gamess-64-2016-pgi-linux-mkl.msi)
Page 1 of 42
Installation of GAMESS
Double-click on the installer file to begin the installation.
Click on Next.
Page 2 of 42
The default installation path has changed from the last public release.
The new installation path is:
C:\Users\Public\gamess-64
Why did we change the default installation path? The new default installation path removes the need for
elevated privileges for the installation and ensures that the username contains NO SPACES.
If you wish to change the installation path – please make sure that there are NO SPACES in the full path.
Click on next.
Page 3 of 42
Click on Install.
Page 4 of 42
Click on Yes to allow the installer to proceed.
Page 5 of 42
Click on Finish.
Page 6 of 42
The installation will require a system restart.

Click on Yes if you are able to restart now or else click on No to restart at a later point.
Page 7 of 42
Allow Windows to restart.
Page 8 of 42
Adding gamess-64 to the Windows Explore side-bar
Double-click on This PC.
Page 9 of 42
Double-click on Local Disk (C:)
Page 10 of 42
Double-click on Users.
Page 11 of 42
Double-click on Public.
Page 12 of 42
Select the gamess-64 folder (by clicking it once).
Page 13 of 42
Drag the gamess-64 folder over to the Quick Access side-bar.
Page 14 of 42
This is what your screen should look like if you have done it correctly – with the gamess-64 folder in the side-
bar.
Page 15 of 42
You can now click on the gamess-64 folder in the side-bar to quickly access the contents of the folder.
Page 16 of 42
Installation of GAMESS
Navigate to the gamess-64 folder.
Double-click on the MS-MPI folder.
Page 17 of 42
Double-click on the Version 7 folder.
Page 18 of 42
Double-click on MSMpiSetup.exe
Page 19 of 42
Click on Yes to proceed with the installation of MS-MPI.
Page 20 of 42
Click on Next.
Page 21 of 42
After you ACCEPT the License Agreement click on Next.
Page 22 of 42
Click on Next.
Page 23 of 42
Click on Install.
Page 24 of 42
Click on Finish.
The installation should put the MS-MPI executables in your Windows path. A system restart is highly
recommended!
Page 25 of 42
Validating GAMESS installation
Navigate to the gamess-64 folder.
Page 26 of 42
Double-click on the Windows-Command-Prompt.
Page 27 of 42
Every time you launch the Windows command prompt through the Windows-Command-Prompt shortcut within
the gamess-64 folder it will list the names and descriptions of the scripts within the folder.
Press any key to continue.
Page 28 of 42
Before we can run we must first set the necessary path in a file called rungms.gms
A script is available to do this.
In the Windows command prompt type:
create-parameters.bat
and press ENTER.
Page 29 of 42
We can bring up the script descriptions again by typing:
list-contents.bat
and pressing ENTER.
Page 30 of 42
We need to acquire the version name of the binary we wish to use for our GAMESS run. The script get-version-
names.bat will produce a list of installed binaries and their version name.
get-version-names.bat
and press ENTER.
Page 31 of 42
The GAMESS version name for the binary gamess.2016-pgi-linux-mkl.exe is 2016-pgi-linux-mkl
Page 32 of 42
To run the exam files in serial type the following into the Windows command prompt:
runall.bat 2016-pgi-linux-mkl 1
and press ENTER.
Page 33 of 42
GAMESS should produce 47 log files.
Page 34 of 42
These log files can be viewed with a text editor (Notepad++ is recommended for use).
Page 35 of 42
Scroll to the end of the file to see if the EXECUTION OF GAMESS TERMINATED NORMALLY.
Page 36 of 42
Before we can run the exam files in parallel the old log files and scratch files will need to be deleted. The script
clean-runall-files.bat will remove all the exam log files and restart files.
clean-runall-files.bat
and press ENTER.
Page 37 of 42
To run the exam files in parallel using two compute processes type the following into the Windows command
prompt:
runall.bat 2016-pgi-linux-mkl 2
and press ENTER.
Page 38 of 42
Not all 47 exam files will run in parallel. Those that do not will be omitted.
Page 39 of 42
Verify the EXECUTION OF GAMESS TERMINATED NORMALLY.
Page 40 of 42
Running GAMESS
Use the rungms.bat script to run your individual GAMESS jobs. To see the usage information for the
rungms.bat script type the following into the Windows command prompt:
rungms.bat
and press ENTER.
Page 41 of 42
-------------------------------------------------------------------------
.g8"""bgd db `7MMM. ,MMF'`7MM"""YMM .M"""bgd .M"""bgd

.dP' `M ;MM: MMMb dPMM MM `7 ,MI "Y ,MI "Y
dM' ` ,V^MML M YM ,M MM MM d `MMb. `MMb.
MM ,M `MM M Mb M' MM MMmmMM `YMMNq. `YMMNq.
MM. `7MMF' A MA M YM.P' MM MM Y , . `MM . `MM
`Mb. MM A' VML M `YM' MM MM ,M Mb dM Mb dM
`"bmmm!GO .YAN. .KEES!.JML. `' .JMML..JMMmmmmMMM P"Ybmmd" P"Ybmmd"
-------------------------------------------------------------------------
GAMESS for Microsoft Windows

http://www.msg.ameslab.gov/gamess
GAMESS References:
"General Atomic and Molecular Electronic Structure System"

M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon,
J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis,
J.A.Montgomery J. Comput. Chem., 14, 1347-1363(1993).
"Advances in electronic structure theory: GAMESS a decade later"

M.S.Gordon, M.W.Schmidt pp. 1167-1189, in
"Theory and Applications of Computational Chemistry: the first forty years"
C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors),
Elsevier, Amsterdam, 2005.
=========================================================================
Contents of rungms.gms file:
GAMESSDIR=C:\Users\Public\gamess-64
AUXDATADIR=C:\Users\Public\gamess-64\auxdata
RESTARTDIR=C:\Users\Public\gamess-64\restart
SCRATCHDIR=C:\Users\Public\gamess-64\scratch
=========================================================================
-------------------------------------------------------------------------
Usage from the COMMAND PROMPT: rungms.bat [input] [version] [ncpus] [ppn]
[input] = The filename of the input (with or without a file extension)
[version] = The GAMESS version number (default: 00)
[ncpus] = The number of compute processes requested for this job (default: 1)
[ppn] = The number of compute processes per node (default: 0)
The default means that we are running a locally.
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. If you wish to run across multiple nodes then
please use 'rungms.hpc.bat' which is configured specifically
for Windows Server 2008 HPC Edition clusters.
[logfile] = If a 5th argument is passed then the output of the GAMESS run is
redirected from STDOUT to the name of this file. The presence of
this argument will set the variable REDIRECTION to TRUE.
=========================================================================
Page 42 of 42

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GAMESS 2016 Release 1 on Microsoft Windows: Installation and User Guide

Installer File Verison Name Compiler Math Library

Double-click on the installer file to begin the installation.

Click on Yes to allow the installer to proceed.

The installation will require a system restart.

Allow Windows to restart.

Adding gamess-64 to the Windows Explore side-bar

Double-click on This PC.

Double-click on Local Disk (C:)

Select the gamess-64 folder (by clicking it once).

Drag the gamess-64 folder over to the Quick Access side-bar.

Navigate to the gamess-64 folder.

Double-click on the MS-MPI folder.

Double-click on the Version 7 folder.

Click on Yes to proceed with the installation of MS-MPI.

After you ACCEPT the License Agreement click on Next.

Validating GAMESS installation

Navigate to the gamess-64 folder.

Double-click on the Windows-Command-Prompt.

Press any key to continue.

A script is available to do this.

In the Windows command prompt type:

and press ENTER.

Press any key to continue.

We can bring up the script descriptions again by typing:

and pressing ENTER.

In the Windows command prompt type:

and press ENTER.

The GAMESS version name for the binary gamess.2016-pgi-linux-mkl.exe is 2016-pgi-linux-mkl

Press any key to continue.

and press ENTER.

GAMESS should produce 47 log files.

In the Windows command prompt type:

and press ENTER.

and press ENTER.

Verify the EXECUTION OF GAMESS TERMINATED NORMALLY.

and press ENTER.

.g8"""bgd db `7MMM. ,MMF'`7MM"""YMM .M"""bgd .M"""bgd

GAMESS for Microsoft Windows

"General Atomic and Molecular Electronic Structure System"

"Advances in electronic structure theory: GAMESS a decade later"

Contents of rungms.gms file:

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