GAMESS

The General Atomic and Molecular Electronic Structure Systems (GAMESS) program simulates molecular quantum chemistry, allowing users to calculate various molecular properties and dynamics.

System Requirements

Before running the NGC GAMESS container please ensure your system meets the following requirements.

Pascal(sm60) or Volta(sm70) NVIDIA GPU(s)
CUDA driver version >= 384.81
One of the following container runtimes\n
- nvidia-docker
- Singularity >= v2.5.0
\n

Running GAMESS

Supported Architectures

NGC provides access to GAMESS containers targeting the following NVIDIA GPU architectures.

Pascal(sm60)
Volta(sm70)

Executables

rungms: primary GAMESS executable

Examples

The following examples demonstrate how to run the NGC GAMESS container under the supported runtimes.

nvidia-docker\n
- command line execution
- interactive shell
\n
Singularity\n
- command line execution
- interactive shell
\n

Running with nvidia-docker

Command line execution with nvidia-docker

To run the cc-h2co example in detached mode, execute the following command.

nvidia-docker run -v $(pwd):/results --rm nvcr.io/hpc/gamess:17.09-r2-libcchem -c \"cd /workspace/examples && rungms cc-h2co.inp\"\n

Any simulation will have the following output:

[Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n[Run completed]\n

Upon completion, a logfile will be written to /results (container) and the present working directory $(pwd) (host) and will contain all simulation data.

Interactive shell with nvidia-docker

nvidia-docker run -v $(pwd):/results --rm -it nvcr.io/hpc/gamess:17.09-r2-libcchem\ncd /workspace/examples\nrungms cc-h2co.inp\n

Notes on Running Simulation

Any simulation will have the following output:

[Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n[Run completed]\n

Upon completion, a logfile will be written to /results/ (container) and the present working directory $(pwd) (host) and will contain all simulation data.

Running with Singularity

Pull the image

Save the NGC GAMESS container as a local Singularity image file:

singularity build gamess_17.09-r2-libcchem.simg docker://nvcr.io/hpc/gamess:17.09-r2-libcchem\n

This will save the container to current working directory as gamess_17.09-r2-libcchem.simg

Once the local Singularity image has been pulled the following modes of running are supported.

To run the benchmark examples below the workspace must first be copied to your working directory, to do so execute the following command:

singularity exec --nv gamess_17.09-r2-libcchem.simg cp -r /workspace .\n

Note: Singularity/2.x

In order to pull NGC images with singularity version 2.x and earlier, NGC container registry authentication credentials are required.

To set your NGC container registry authentication credentials:

\n\">

$ export SINGULARITY_DOCKER_USERNAME='$oauthtoken'\n$ export SINGULARITY_DOCKER_PASSWORD=<NVIDIA NGC Cloud Services API key>\n

More information describing how to obtain and use your NVIDIA NGC Cloud Services API key can be found\nhere.

Note: Singularity 3.1.x - 3.2.x

There is currently a bug in Singularity 3.1.x and 3.2.x causing the LD_LIBRARY_PATH to be incorrectly set within the container environment.\nAs a workaround The LD_LIBRARY_PATH must be unset before invoking Singularity:

$ LD_LIBRARY_PATH=\"\" singularity exec ...\n

Command line execution with Singularity

To run the cc-h2co example in detached mode, execute the following command.

singularity run --nv -B workspace:/workspace -B $(pwd):/results gamess_17.09-r2-libcchem.simg -c \"cd /workspace/examples && rungms cc-h2co.inp\"\n

Any simulation will have the following output:

$ [Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n$ [Run completed]\n

Upon completion, a logfile will be written to /results/ (container) and the present working directory $(pwd) (host) and will contain all simulation data.

Interactive shell with Singularity

singularity run --nv -B workspace:/workspace -B $(pwd):/results gamess_17.09-r2-libcchem.simg\ncd /workspace/examples\nrungms cc-h2co.inp\n

Notes on Running Simulation

Any simulation will have the following output:

$ [Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n$ [Run completed]\n

Upon completion, a logfile will be written to /results (container) and the present working directory $(pwd)- (host) and will contain all simulation data.

Running a Simulation with Your Own Input Deck

You can provide your own input decks by mapping /path/to/your_workspace on your host machine to /workspace in the container. See below for an example of how to do this with an interactive session.

nvidia-docker run -v /path/to/your_workspace:/workspace -v /path/to/results:/results --rm -it nvcr.io/hpc/gamess_17.09-r2-libcchem\n

or for singularity:

singularity run --nv -B /path/to/your_workspace:/workspace -B /path/to/results:/results gamess_17.09-r2-libcchem.simg\n

The run-script assumes the file structure below for your own jobs:

/path/to/your_workspace\n    scratch/\n\trestart/\n\tyour_input.inp\n

To run a job using your own data, you’ll have to navigate to /path/to/your_workspace before running rungms. See below.

cd /workspace\nrungms your_input.inp\n

Suggested Reading

GAMESS Website

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(17.09-r2-libcchem)","hpc/gamess","hpc/containers/gamess","gamess","GAMESS is used for computational chemistry calculations including DFT which is used to understand the potential of a drug molecule binding with proteins for drug discovery.","# GAMESS\n\nThe General Atomic and Molecular Electronic Structure Systems (GAMESS) program simulates molecular quantum chemistry, allowing users to calculate various molecular properties and dynamics.\n\n# System Requirements\nBefore running the NGC GAMESS container please ensure your system meets the following requirements.\n* Pascal(sm60) or Volta(sm70) NVIDIA GPU(s)\n* CUDA driver version >= 384.81\n* One of the following container runtimes\n * [nvidia-docker](https://github.com/NVIDIA/nvidia-docker)\n * [Singularity](https://www.sylabs.io/docs/) >= v2.5.0\n\n# Running GAMESS\n#### Supported Architectures\nNGC provides access to GAMESS containers targeting the following NVIDIA GPU architectures.\n* Pascal(sm60)\n* Volta(sm70)\n\n#### Executables\n`rungms`: primary GAMESS executable\n\n#### Examples\nThe following examples demonstrate how to run the NGC GAMESS container under the supported runtimes.\n* [nvidia-docker](#running-with-nvidia-docker)\n * [command line execution](#command-line-execution-with-nvidia-docker)\n * [interactive shell](#interactive-shell-with-nvidia-docker)\n* [Singularity](#running-with-singularity)\n * [command line execution](#command-line-execution-with-singularity)\n * [interactive shell](#interactive-shell-with-singularity)\n\n# Running with nvidia-docker\n## Command line execution with nvidia-docker\n\nTo run the cc-h2co example in detached mode, execute the following command.\n\n```\nnvidia-docker run -v $(pwd):/results --rm nvcr.io/hpc/gamess:17.09-r2-libcchem -c \"cd /workspace/examples && rungms cc-h2co.inp\"\n```\n\nAny simulation will have the following output:\n\n```\n[Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n[Run completed]\n```\n\nUpon completion, a logfile will be written to `/results` (container) and the present working directory `$(pwd)` (host) and will contain all simulation data.\n\n## Interactive shell with nvidia-docker\n\n```\nnvidia-docker run -v $(pwd):/results --rm -it nvcr.io/hpc/gamess:17.09-r2-libcchem\ncd /workspace/examples\nrungms cc-h2co.inp\n```\n\nNotes on Running Simulation\n\nAny simulation will have the following output:\n\n```\n[Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n[Run completed]\n```\n\nUpon completion, a logfile will be written to `/results/` (container) and the present working directory `$(pwd)` (host) and will contain all simulation data.\n\n# Running with Singularity\n\n## Pull the image\nSave the NGC GAMESS container as a local Singularity image file:\n```\nsingularity build gamess_17.09-r2-libcchem.simg docker://nvcr.io/hpc/gamess:17.09-r2-libcchem\n```\n\nThis will save the container to current working directory as `gamess_17.09-r2-libcchem.simg`\n\nOnce the local Singularity image has been pulled the following modes of running are supported.\n* [Singularity command line execution](#command-line-execution-with-singularity)\n* [Singularity interactive shell](#interactive-shell-with-singularity)\n\nTo run the benchmark examples below the workspace must first be copied to your working directory, to do so execute the following command:\n```\nsingularity exec --nv gamess_17.09-r2-libcchem.simg cp -r /workspace .\n```\n\n### Note: Singularity/2.x\nIn order to pull NGC images with `singularity` version 2.x and earlier, NGC container registry authentication credentials are required.\n\nTo set your NGC container registry authentication credentials:\n```bash\n$ export SINGULARITY_DOCKER_USERNAME='$oauthtoken'\n$ export SINGULARITY_DOCKER_PASSWORD=\n```\n\nMore information describing how to obtain and use your NVIDIA NGC Cloud Services API key can be found\n[here](http://docs.nvidia.com/ngc/ngc-user-guide/index.html).\n\n### Note: Singularity 3.1.x - 3.2.x\nThere is currently a bug in Singularity 3.1.x and 3.2.x causing the `LD_LIBRARY_PATH` to be incorrectly set within the container environment.\nAs a workaround The `LD_LIBRARY_PATH` must be unset before invoking Singularity:\n```bash\n$ LD_LIBRARY_PATH=\"\" singularity exec ...\n```\n\n## Command line execution with Singularity\n\nTo run the cc-h2co example in detached mode, execute the following command.\n\n```\nsingularity run --nv -B workspace:/workspace -B $(pwd):/results gamess_17.09-r2-libcchem.simg -c \"cd /workspace/examples && rungms cc-h2co.inp\"\n```\n\nAny simulation will have the following output:\n\n```\n$ [Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n$ [Run completed]\n```\n\nUpon completion, a logfile will be written to `/results/` (container) and the present working directory `$(pwd)` (host) and will contain all simulation data.\n\n## Interactive shell with Singularity\n\n```\nsingularity run --nv -B workspace:/workspace -B $(pwd):/results gamess_17.09-r2-libcchem.simg\ncd /workspace/examples\nrungms cc-h2co.inp\n```\n\nNotes on Running Simulation\n\nAny simulation will have the following output:\n\n```\n$ [Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]\n$ [Run completed]\n```\n\nUpon completion, a logfile will be written to `/results` (container) and the present working directory `$(pwd)-` (host) and will contain all simulation data.\n\n# Running a Simulation with Your Own Input Deck\n\nYou can provide your own input decks by mapping `/path/to/your_workspace` on your host machine to `/workspace` in the container. See below for an example of how to do this with an interactive session.\n\n```\nnvidia-docker run -v /path/to/your_workspace:/workspace -v /path/to/results:/results --rm -it nvcr.io/hpc/gamess_17.09-r2-libcchem\n```\nor for singularity:\n\n```\nsingularity run --nv -B /path/to/your_workspace:/workspace -B /path/to/results:/results gamess_17.09-r2-libcchem.simg\n```\n\nThe run-script assumes the file structure below for your own jobs:\n\n```\n/path/to/your_workspace\n scratch/\n\trestart/\n\tyour_input.inp\n```\n\nTo run a job using your own data, you’ll have to navigate to `/path/to/your_workspace` before running rungms. See below.\n\n```\ncd /workspace\nrungms your_input.inp\n```\n\n\n# Suggested Reading\n\n[GAMESS Website](http://www.msg.ameslab.gov/GAMESS/)","GAMESS",["D",1510609653151],"Gordon Group",[192],"/api/image/hpc/-/containers/gamess",1675316446,"hasSignedTag",[],[262,263,264,265],[],[],[],{"_92":276,"_127":277,"_128":278,"_130":131},{"_92":272,"_127":273,"_128":274,"_130":131},{"_92":268,"_127":269,"_128":270,"_130":131},{"_92":266,"_127":266,"_128":267,"_130":131},"Supercomputing",{"_132":131,"_127":266},"Manufacturing","indus_manufacturing",{"_132":271,"_127":269},"industry","HPC","pltfm_hpc",{"_132":275,"_127":273},"platform","High Performance Computing","uscs_high_performance_computing",{"_132":279,"_127":277},"application",{"_164":1454,"_166":1455},"ngcApps",[1407],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1389":1390,"_1391":1392,"_1393":1394,"_1395":1396,"_1397":291,"_191":315,"_1398":1399,"_1387":51,"_1400":144,"_1401":144,"_1402":1403,"_1404":144,"_1405":1406},"amplitude",{"_1385":1386,"_1387":51,"_990":-7,"_1388":26},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmNoaW5hTmltRGlzdHJpYnV0b3JzUmVkZXNpZ24lMjIlM0F0cnVlJTJDJTIyZW5hYmxlQ3NhV2lkZ2V0JTIyJTNBZmFsc2UlMkMlMjJlbmFibGVQcm9kdWN0R3JvdXBpbmdCeVN1YnNjcmlwdGlvbiUyMiUzQWZhbHNlJTJDJTIyY29udGFpbmVyU2Nhbm5pbmdSZWRlc2lnbk0xJTIyJTNBZmFsc2UlN0Q=","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1379":1380,"_1381":1382,"_1383":1384},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"locale","en","ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"1.4.0","defaultSearchSuggestions",{"_1265":397,"_1266":1267,"_1268":1269,"_1270":1271},"announcements",[],"consentState",{"_354":1255,"_1256":26,"_1257":26,"_1258":144,"_1259":1260},"consentConfig",{"_336":337,"_338":339,"_340":341,"_342":343,"_344":345,"_346":347,"_348":349,"_350":351,"_352":353,"_354":355},"showContactAdmin",1783378222471,[],[],[329,330,331,332,333,334],{"_40":62,"_42":67,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":62,"_42":65,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":62,"_42":63,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":55,"_42":60,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":52,"_42":53,"_44":45,"_46":47,"_48":335,"_50":51},{"_40":41,"_42":43,"_44":45,"_46":47,"_48":49,"_50":51},4,"mainInfoText","We and our third-party partners (including social media, advertising, and analytics partners) use cookies and other tracking technologies to collect, store, monitor, and process certain information about you when you visit our website. 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As part of our bot management service, this cookie helps manage incoming traffic that matches criteria associated with bots.\nThis is a CloudFoundry cookie","OptanonConsent","nvid.nvidia.com","This cookie is set by the cookie compliance solution from OneTrust. It stores information about the categories of cookies the site uses and whether visitors have given or withdrawn consent for the use of each category. This enables site owners to prevent cookies in each category from being set in the users browser, when consent is not given. The cookie has a normal lifespan of one year, so that returning visitors to the site will have their preferences remembered. It contains no information that can identify the site visitor.","events.nvidia.com","This cookie is associated with the Amazon Web Services Elastic Load Balancing functionality for routing client request on the server.Used to attribute commission to affiliates when you arrive at the website from an affiliate referral link. It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","sessionid","This is a very generic cookie name that may have different purposes on different sites, but generally it will be some kind of anonymous session identifier.","_csrf","This cookie is used to prevent Cross-Site Request Forgery (CSRF) attacks, ensuring that each request made to the server is from the user's browser and is intentional.","enterprise-support.nvidia.com","Used to apply end-user cookie consent preferences set by our client-side utility.Custom- Short Duration. Unique ID of an Enquiry- used to validate access to case, and load exisiting data.\n","renderCtx","academicgrants.nvidia.com","Used to store site parameters in the session for reuse across requests by a single client for functionality and performance reasons.","ph_phc_yQgAEdJJkVpI24NdSRID2mor1x1leRpDoC9yZ9mfXal_posthog","The PostHog ph_phc_xxx cookie is a session cookie used for identifying and tracking visitors on websites, helping us understand user behavior and website performance.","This cookie is managed by AWS and is used for load balancing.Used to attribute commission to affiliates when you arrive at the website from an affiliate referral link. It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","This cookie is associated with Akamai and is used to differentiate between traffic from humans and bots.","OptanonAlertBoxClosed","docs.ngc.nvidia.com","This cookie is set by websites using certain versions of the cookie law compliance solution from OneTrust. It is set after visitors have seen a cookie information notice and in some cases only when they actively close the notice down. It enables the website not to show the message more than once to a user. The cookie has a normal lifespan of one year and contains no personal information.","nv_co","__uxq412__ses.88c1","investor.nvidia.com","learn.learn.nvidia.com","This cookie is associated with the Amazon Web Services Elastic Load Balancing functionality for routing client request on the server.","pctrk","Used to count page views by unauthenticated users against license usage.","bm_s","bpazaws52gukakzc__ctrl0_ctl36_uccaptcha","bm_sv","store.nvidia.com","The __cf_bm cookie is a cookie necessary to support Cloudflare Bot Management, currently in private beta. As part of our bot management service, this cookie helps manage incoming traffic that matches criteria associated with bots.\n","This cookie name is used by DataDog to determine if cookies are supported on the website.dd_cookie_test","AMP_TLDTEST_xxxxxxxx","SESSlsd","This cookie is likely to be a session identifier used to maintain user session state across page requests.","mboxEdgeCluster","This cookie name is associated with Adobe Target which is used to communicate the correct edge cluster to at.js so that Target profiles can stay in sync as users navigate across a site.","_biz_pendingA","_rdt_em","This cookie name is associated with Reddit which is used to manage session state and user interactions.","megaNavCollapsed","_abck","The _abck cookie is associated with Akamai's Bot Manager, which is used to prevent fraud and abuse by safeguarding online interactions and detecting irregularities that could suggest malicious activity, such as bot-driven attacks or hacking attempts.","AMP_TEST","This cookie name AMP_TEST is used for internal analytics by the website operator, necessary for the functionality of the website's chat-box function, and to check whether the cookie storage is working properly.","idccsrf","This cookie name is associated with Salesforce which is used to track CrossSiteRequestForgery validation for certain single sign-on (SSO) flows.","_biz_flagsA","This cookie is used to remember users' settings as well as for authentication and analytics.","ApplicationGatewayAffinity","partners.nvidia.com","This cookie is used to maintain a user session by the server in a load balanced environment, to ensure the user has a consistent experience.","AMP_TEST_xxxxxxxx","bm_lso","This cookie name is associated with Akamai which is used to load the site as quickly as possible and to recognize bots.","SSESS###########","This cookie is likely to be a session cookie used to maintain an anonymized user session by the server in a secure environment, often seen in sites built with the Drupal content management system.","nvdeveloper.nvidia.com","__uxq412__id.88c1","QueueITAccepted-SDFrts345E-V3_{eventId}","TEST_AMCV_COOKIE_WRITE","This cookie is used to test whether cookies are enabled in the browser. 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It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","_devzone_session","This cookie is likely used to maintain a user session on the website by the server. It is common for session identifiers to be used to keep users logged in and track their interaction with the site during a session.","_cs_c","The cookie is used by Content Square to save the user consent to be tracked.","bm_sz","This cookie is used by Akamai to optimize site performance and security. It is typically associated with the delivery of web content and services.","vcalliance.nvidia.com","ASP.NET_SessionId","General purpose platform session cookie, used by sites written with Microsoft .NET based technologies. 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