How do I install GAMESS to work with Chem3D?

Keywords: Install, Gamess, Chem3D

Description:

Chem3D version 15 and above will only support the 64-bit version of the precompiled binaries that are distributed through the official GAMESS site. To make GAMESS function within Chem3D, please follow the steps below which are relevant for your version of Chem3D:

For Chem3D v22.0:

1. System Requirements

• Chem3D v 22.0
• 64-bit Microsoft Windows Operating System
• gamess-64-2021-R2-P2-intel
• 6.0.546_offline or online

2. Obtaining GAMESS

Downloading GAMESS requires users to register and select the GAMESS 2021 R2 Patch2 installer from the official GAMESS site: https://www.msg.chem.iastate.edu/GAMESS/download.html 

• Select the link “obtaining GAMESS”, this re-directs to the GAMESS User License Agreement.
• Agree with the terms of the GAMESS User License Agreement, enter your email address and select the GAMESS version for Microsoft Windows on the GAMESS registration page, then click on Submit Request.
• You will receive an email shortly with download instructions. Click on the link in the email and enter credentials provided in the email.
• Click on the default GAMESS installer "gamess-64-2021-R2-P2-intel" recommended by Chem3D.

3. Obtaining Intel MPI

This can be downloaded from the Intel MPI site:

https://www.intel.com/content/www/us/en/developer/articles/tool/oneapi-standalone-components.html#mpi

under: Intel MPI Library for Windows

4. Installation and setup of GAMESS 2021 R2 Patch 2

To setup GAMESS on a clean win10/11 machine:

• Install gamess-64-2021-R2-P2-intel.msi.
• Install Intel MPI (w_mpi_oneapi_p_2021.6.0.546_offline.exe/ online.exe).
• Navigate to the install directory (C:\Users\Public\gamess-64).
• Make a tmp directory.
• COPY (not move) rungms.gms to parameters.gms.
• Change the last line of parameters.gms:
  • Original line: SCRATCHDIR=C:\Users\Public\gamess-64\scratch
  • Changed line: SCRATCHDIR=C:\Users\Public\gamess-64\tmp
• To validate your GAMESS installation, from a command window run the following:
  • cd C:\Users\Public\gamess-64
  • bat 2021.R2.P2.intel.msucc 1

5. Running GAMESS with Chem3D V22.0

• Install and activate Chem3D V22.0.
• Run GAMESS by selecting Calculations->GAMESS Interface.

For Chem3D v21.0:

1. System Requirements

• Chem3D v 21.0
• 64-bit Microsoft Windows Operating System
• GAMESS 64-bit 2020 R2 PGI-BLAS
• MS-MPI 64-bit Microsoft MPI (10.1.12498.18)

2. Obtaining GAMESS

Downloading GAMESS requires users to register and select the GAMESS 2020 R2 installer from the official GAMESS site: https://www.msg.chem.iastate.edu/GAMESS/download.html 

• Select the link “obtaining GAMESS”, this re-directs to the GAMESS User License Agreement.
• Agree with the terms of the GAMESS User License Agreement, enter your email address and select the GAMESS version for Microsoft Windows on the GAMESS registration page, then click on Submit Request.
• You will receive an email shortly with download instructions. Click on the link in the email and enter credentials provided in the email.
• Click on the default GAMESS installer "gamess-64-2020-R2-pgiblas.msi" recommended by Chem3D.

3. Installation and setup of GAMESS 2020 R2

To setup GAMESS on a clean win7/8/10 machine:

• Install gamess-64-2020-R2-pgiblas.msi.
• Navigate to the install directory (C:\Users\Public\gamess-64\MS-MPI\Version 10.1. 12498.18).
• Install msmpisetup.exe.
• Navigate to the install directory (C:\Users\Public\gamess-64).
• Make a tmp directory.
• COPY (not move) rungms.gms to parameters.gms.
• Change the last line of parameters.gms:
  • Original line: SCRATCHDIR=C:\Users\Public\gamess-64\scratch
  • Changed line: SCRATCHDIR=C:\Users\Public\gamess-64\tmp
• To validate your gamess installation, from a command window run the following:
  • cd C:\Users\Public\gamess-64
  • bat 2020.R2.pgiblas 1

4. Running GAMESS with Chem3D V21.0

• Install and activate Chem3D V21.0.
• Run GAMESS by selecting Calculations->GAMESS Interface.

For Chem3D v18.1 - 20.1:

1. System Requirements
   • 64-bit Microsoft Windows Operating System: Chem3D v18.1 only supports the 64-bit version of GAMESS because the 32-bit version is no longer being updated since version "August 2011 R1".
   • MSMPI v7 from: https://www.microsoft.com/en-us/download/details.aspx?id=49926
2. Obtaining GAMESS

Downloading GAMESS requires users to register and select the appropriate GAMESS installer from the official GAMESS site:

http://www.msg.ameslab.gov/gamess/

• Navigate to the GAMESS site, click on the GAMESS menu and select DOWNLOAD.
• Select the link “obtaining GAMESS”, this re-directs to the GAMESS User License Agreement.
• Agree with the terms of the GAMESS User License Agreement, enter your email address and select the GAMESS version for Microsoft Windows on the GAMESS registration page, then click on Submit Request.
• You will receive an email shortly with download instructions. Click on the link in the email and enter credentials provided in the email.
• Click on the default GAMESS installer "gamess-64-2018-R1-pgi-mkl.msi" recommended by Chem3D

3. Installation and setup of GAMESS 2018

To setup gamess on a clean win7/8/10 machine:

• Install msmpi version 7.
• Install msmpi v7 from: https://www.microsoft.com/en-us/download/details.aspx?id=52981.
• From the installer website run MSMpiSetup.exe.

4. Install GAMESS

• Install gamess-64-2018-R1-pgi-mkl.msi.
• Navigate to the install directory (C:\Users\Public\gamess-64).
• From a command window:
• Run create-parameters.bat - this will make a rungms.gms file.
• Make a tmp directory.
• Change the last line of rungms.gms to: SCRATCHDIR=C:\Users\Public\gamess-64\tmp.
• COPY (not move) rungms.gms to parameters.gms.

To validate your gamess installation run the runall.bat test suite using runall.bat 2018-R1-pgi-mkl 1

5. Running GAMESS with Chem3D V18.1

• Install and activate Chem3D V18.1 (18.1.0.189 or newer).
• Run GAMESS by selecting Calculations-GAMESS Interface.