gamess 2018 release 1 on microsoft windows: …€¦ · gamess 2018 release 1 on microsoft windows:...

GAMESS 2018 Release 1 on Microsoft Windows: Installation and User Guide

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Installer File Verison Name Compiler Math Library gamess-64-2018-R1-pgi-mkl.msi 2018-R1-pgi-mkl PGI 17.10 Intel MKL 2018.1 gamess-64-2018-R1-pgi-blas.msi 2018-R1-pgi-blas PGI 17.10 PGI Blas

gamess-64-2018-R1-pgi-mkl-noefp.msi 2018-R1-pgi-mkl-noefp PGI 17.10 Intel MKL 2018.1 gamess-64-2018-R1-pgi-blas-noefp.msi 2018-R1-pgi-blas-noefp PGI 17.10 PGI Blas

Table 1. Available installer files for GAMESS 2018 Release 1 on Microsoft Windows

There are four available installer files. The differences between the installer files are listed in Table 1. This README will use the recommended installer file (gamess-64-2018-R1-pgi-mkl.msi)


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Installation of GAMESS

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


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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.


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Click on Install.


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Click on Yes to allow the installer to proceed.


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Click on Finish.


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Adding gamess-64 to the Windows Explore side-bar

Double-click on This PC (or Computer).


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Double-click on Local Disk (C:)


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Double-click on Users.


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Double-click on Public.


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


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


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This is what your screen should look like if you have done it correctly – with the gamess-64 folder in the side-bar.


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You can now click on the gamess-64 folder in the side-bar to quickly access the contents of the folder.


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Installation of GAMESS

Navigate to the gamess-64 folder. Double-click on the MS-MPI folder.


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Double-click on the Version 8.1.1 folder.


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Double-click on MSMpiSetup.exe


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


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Click on Next.


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After you ACCEPT the License Agreement click on Next.


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Click on Next.


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Click on Install.


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Click on Finish. The installation should put the MS-MPI executables in your Windows path. A system restart is highly recommended!


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Validating GAMESS installation

Navigate to the gamess-64 folder.


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Double-click on the Windows-Command-Prompt.


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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.


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Before we can run we must first set the necessary path in a file called create-parameters.bat A script is available to do this. In the Windows command prompt type: create-parameters.bat and press ENTER.


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Press any key to continue. We can bring up the script descriptions again by typing: list-contents.bat and pressing ENTER.


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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. In the Windows command prompt type: get-version-names.bat and press ENTER.


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The GAMESS version name for the binary gamess.2018-R1-pgi-mkl.exe is 2018-R1-pgi-mkl Press any key to continue.


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To run the exam files in serial, type the following into the Windows command prompt: runall.bat 2018-R1-pgi-mkl 1 and press ENTER.


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GAMESS should produce 47 log files.


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These log files can be viewed with a text editor (Notepad++ is recommended for use).

https://notepad-plus-plus.org/


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Scroll to the end of the file to see if the EXECUTION OF GAMESS TERMINATED NORMALLY.


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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. In the Windows command prompt type: clean-runall-files.bat and press ENTER.


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To run the exam files in parallel using two compute processes type the following into the Windows command prompt: runall.bat 2018-R1-pgi-mkl 2 and press ENTER.


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Not all 47 exam files will run in parallel. Those that do not will be omitted.


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Verify the EXECUTION OF GAMESS TERMINATED NORMALLY.


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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.


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------------------------------------------------------------------------- .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. =========================================================================

gamess 2018 release 1 on microsoft windows: …€¦ · gamess 2018 release 1 on microsoft windows:...

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