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GAMESS 2021 R2 Patch 2

Installation and User-Guide
64-Bit Microsoft Windows OS
EP Analytics, Inc.
Sarom Leang (GAMESS Development Lead)

gamess@iastate.edu
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Overview
1. Installing GAMESS
2. Installing Intel MPI
3. Using GAMESS
○ Launching the Windows Command Prompt
○ Running all serial test inputs
○ Examining serial test outputs
○ Running all parallel test inputs
○ Locating GAMESS documentation
4. rungms.bat
5. Citing GAMESS
6. GAMESS Google Group
7. (Optional) Testing and Validating Using Python
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Installing GAMESS
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Ensure your Windows OS is up to date

Go to Start > Settings >
Update and Security >
Windows Update
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Download GAMESS for Windows 64-Bit

Register to download
GAMESS at:

https://bit.ly/GAMESS-download

Select “GAMESS version

September 30, 2021 R2
Patch 2 for Microsoft
Windows” under Pre-
compiled Binary Distributions
during registration.
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Download GAMESS for Windows 64-Bit

gamess-64-2021-R2-P2-intel.msi
● Compiled with Intel OneAPI
2022.1
● Uses Intel MKL BLAS library
● Version name: 2021.R2.P2.intel
● Code base: GAMESS 2021 R2
Patch 2

Double-click on the installer

to being the installation
process.
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Install GAMESS
Click on Next >
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Install GAMESS
Click on Next >.

Tip
GAMESS will always install to:
C:\Users\Public\gamess-64 by
default. If you alter this path then you
will need to regenerated or modify
your rungms.gms file.
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Install GAMESS
Click on Install.
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Install GAMESS
Click on Yes, if presented
with the User Access
Control alert.
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Install GAMESS
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Install GAMESS
Click on Yes.

Note
You have finished installing
GAMESS. However, you are not
done yet. Next, you will install the
message passing runtime used by
GAMESS, Intel MPI.
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Installing Intel MPI

Tip
Visit the following URL to download
the Intel MPI Library for Windows:
https://intel.ly/3vMqcD6
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Download Intel MPI Library for Windows installer

Click on either the Online or
Offline installer for Intel MPI
Library for Windows. Either
installer will work.
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Navigate to Intel MPI installer

Navigate to the Intel MPI
for Windows installer and
double-click the installer to
begin the installation
process.
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Install Intel MPI

Click on Yes, if presented
with the User Access
Control alert.
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Install Intel MPI

Click on Extract.
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Install Intel MPI

Click on Continue.
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Install Intel MPI

Accept the terms of the
license agreement then click
Continue to perform the
recommended installation.
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Install Intel MPI

Decide if you wish to consent
to Intel collecting your
information then click on
Install.
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Install Intel MPI

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Install Intel MPI

Click on Finish.

Congratulations
You are ready to use GAMESS!

Note: If you need to interface

GAMESS with Chem3D then you will
need to use the archaic version of
GAMESS§.
§http://www.msg.chem.iastate.edu/GAMESS/download/WinGAMESS.2013.html
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Note
GAMESS is a Windows console

Using GAMESS application. Double-clicking the

GAMESS binary will not work.
You will need to get comfortable
with the Windows Command
Launching the Windows Prompt.
Command Prompt
Tip
A shortcut to the Windows
Command Prompt is provided in
the GAMESS folder.
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Launch the Windows Command Prompt

Navigate to the GAMESS
folder located at
C:\Users\Public\gamess-64

Scroll down.

Double-click on Windows-
Command-Prompt.
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Launch the Windows Command Prompt

Press any key to continue.

Tip
The Windows-Command-Prompt
shortcut provided in the GAMESS
folder will always present a summary
of the scripts available and their
description.
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Using GAMESS
Running All Serial Test Inputs
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Running All Serial Test Inputs

1. Navigate to the GAMESS
folder
2. Launch the Windows
Command Prompt
3. Press any key to continue
4. Run get-version-names.bat

Tip
The purpose of the get-version-
names.bat script is make it easier for
GAMESS users to determine the
version names of the installed
binaries.
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Running All Serial Test Inputs

Note the version name:

2021.R2.P2.intel.msucc

You will need this in the next step.

Press any key to continue.
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Running All Serial Test Inputs

You will use the runall.bat script to
perform the execution of all
GAMESS test input files provided
with the installation. The usage of
runall.bat is:

runall.bat [version] [ncpus]

Recall the version name from the

previous slide. We will replace
[version] with the version name.

Because this is a serial run we will

replace [ncpus] with 1.

runall.bat 2021.R2.P2.intel.msucc 1
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Running All Serial Test Inputs

If this this is your first time running
GAMESS on your machine then you
will get a Windows Defender Firewall
alert.

You must enable GAMESS the ability

to access your private and public
network in order to properly function.

Check off Private and Public networks

and click on Allow access.
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Running All Serial Test Inputs

Run the following command to
execute all GAMESS test inputs in
serial using the
gamess.2021.R2.P2.intel.msucc.exe
binary:

runall.bat 2021.R2.P2.intel.msucc 1

Tip
runall.bat 2021.R2.P2.intel.msucc 1

[version]

[ncpus]
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Running All Serial Test Inputs

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Using GAMESS Tip

GAMESS output (log files) can be
opened by any plain text editor. You
Examining Test Outputs may want to install a more versatile
text editor as an alternative to
Notepad:

● Notepad++
● Atom
● Sublime
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Examining Test Outputs

Navigate to the GAMESS folder.
Right-click on any *.log file. The
context menu that opens up will
provide the options you have in
opening the log file:
● Open, use your default text
editor (likely Notepad)
● Edit with Notepad++, this
option is available if you
installed Notepad++
● Open with …, use this option
if you want to visualize your
output with a visualization
program (e.g. MacMolPlt,
ChemCraft3D)
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Examining Test Outputs

Open the log file in your desired
text editor and scroll to the bottom
of the file. To ensure that GAMESS
terminate with no errors, look for
the line:

EXECUTION OF GAMESS
TERMINATED NORMALLY

This does not provide an indication

of the results being correct or
chemically sound. It is up to the
GAMESS user to verify the results
of any GAMESS calculation.
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Using GAMESS
Running All Parallel Test Inputs
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Running All Parallel Test Inputs

1. Navigate to the GAMESS
folder
2. Launch the Windows
Command Prompt
3. Press any key to continue
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Running All Parallel Test Inputs

Run clean-runall-files.bat

Tip
The purpose of the clean-runall-
files.bat script is clean up the restart
and scratch folder contents from
previous runs. GAMESS prevents
you from accidentally overwriting
these files by default. This script
however will only cleanup:

exam*.log, scratch/exam*, restart/exam*

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Running All Parallel Test Inputs

Press any key to continue.
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Running All Serial Test Inputs

Run the following command to
execute all GAMESS test inputs in
parallel using the
gamess.2021.R2.P2.intel.msucc.exe
binary:

runall.bat 2021.R2.P2.intel.msucc 2

Tip
runall.bat 2021.R2.P2.intel.msucc 2

[version]

[ncpus]
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Running All Parallel Test Inputs

Note
Not every GAMESS test input can
run in parallel.
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Running All Parallel Test Inputs

Tip
Examine the outputs of the parallel
runs to ensure that GAMESS
terminated without an errors.
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Using GAMESS
Running a GAMESS Input File
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rungms.bat Usage
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rungms.bat usage
To see the usage information for the rungms.bat script, just enter the command
rungms.bat

Usage from the COMMAND PROMPT: rungms.bat [input] [version] [ncpus]

[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)
[logfile] = If a 4th argument is passed then the output of the GAMESS run is
redirected from STDOUT to the name of this file.

Examples that work the current GAMESS Windows binary:

rungms.bat tests\travis-ci\exam05.inp 2021.R2.P2.intel.msucc 1
rungms.bat tests\travis-ci\exam05.inp 2021.R2.P2.intel.msucc 1 exam05.log
rungms.bat tests\travis-ci\exam05.inp 2021.R2.P2.intel.msucc 1 > exam05.log
rungms.bat tests\travis-ci\parallel\exam01.inp 2021.R2.P2.intel.msucc 2
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Using GAMESS
Locating GAMESS documentation
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Locating GAMESS documentation

All GAMESS documentation files
are located in the documentation
folder:
C:\Users\Public\gamess-64\documentation

You can use any text editor to view

the documentation files.
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Citing GAMESS
G. MJ. Barca, C. Bertoni, L. Carrington, D. Datta, N. De Silva, J. E. Deustua, D. G. Fedorov, J. R.
Gour, A. O. Gunina, E. Guidez, T. Harville, S. Irle, J. Ivanic, K. Kowalski, S. S. Leang, H. Li, W. L.,
J. J. Lutz, I. Magoulas, J. Mato, V. Mironov, H. Nakata, B. Q. Pham, P. Piecuch, D. Poole, S. R.
Pruitt, A. P. Rendell, L. B. Roskop, K. Ruedenberg, T. Sattasathuchana, M. W. Schmidt, J. Shen,
L. Slipchenko, M. Sosonkina, V. Sundriyal, A. Tiwari, J. L. Galvez Vallejo, B. Westheimer, M.
Wloch, P. Xu, F. Zahariev, M. S. Gordon J. Chem. Phys. 152 154102 (2020).

https://doi.org/10.1063/5.0005188
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GAMESS Google Group

Questions/Troubleshooting User Forum
https://groups.google.com/forum/#!forum/gamess

The group is not managed by GAMESS

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Testing and Validating Using Python

Install Python 3 through the
Microsoft Store.

Navigate to the GAMESS

folder.

Launch the Windows-

Command-Prompt shortcut
and execute the following
command to launch test cases
within the tests\travis-ci folder
in serial:
python tests\runtest.py --version=2021.R2.P2.intel.msucc --folder=travis-ci
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Testing and Validating Using Python

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Testing and Validating Using Python

Change into the test folder by
issuing the command:

cd tests

Then perform test validation

using the following command
below:

python checkgms.py --verbose_validation

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Testing and Validating Using Python

Change back to the GAMESS
folder by issuing the command:

cd ..

Execute the following

command to launch test cases
within the tests\travis-ci folder
in parallel:

python tests\runtest.py --version=2021.R2.P2.intel.msucc --folder=travis-ci\parallel –n 2

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Testing and Validating Using Python

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Testing and Validating Using Python

Change into the test folder by
issuing the command:

cd tests

Then perform test validation

using the following command
below:

python checkgms.py --verbose_validation