Sarom L. (ifndef_define)

🎉 Calling all computational chemists! 🎉
Win a promo code for SimplifyHPC, making quantum chemistry easy with GAMESS!
To enter: Reply with your use case. Selected entries win free access! Feedback required. More info: www.epanalytics.com/simplifyHPC....

Career Day at the Early Identification Program at George Mason University.

Thanks to all the vendors from Supercomputing who allowed me to grab a bunch of their schwag.

Debating on this idea of visiting St. Louis, MO a week before SC to do a food vlog.

Found this:
server.ccl.net/cgi-bin/ccl/...

Looks like GAMESS on Windows was facilitated through Cygwin back then.

Did ghemical-gms continue supporting the Windows version when the group switched from Cygwin to native Windows binaries?

Was ghemical's available for Windows?

I was the only Windows user when I joined Mark's group (and through graduation). At the time I think there was little to no support for anything GAMESS related on Windows.

Orca is a nice package. If you are already familiar with it and it provides all the functionality you need it may not be ideal to learn the input specifications of a new package.

We are targeting Windows users who are less inclined to install or use WSL.

In short - a graphical user interface to running GAMESS on a Windows system. Why Windows? It is the most downloaded version of GAMESS.

👉 Learn More: epanalytics.com/simplifyHPC....

#QuantumChemistry #GAMESS #MolecularModeling #CompChem #EPAnalytics

Perfect for academic researchers, educators, students, industry scientists & small institutions—no IT team needed. Installs in minutes, runs immediately.

🔬 Be productive, not frustrated. Ready to leap from “installation hell” to “first calculation” in under 10 minutes?

⚙️ Advanced Power – Multi-core parallel processing, & multiple database management.

👥 Professional Workflow – Group organization, detailed simulation metadata, status filtering & centralized file management.

SimplifyHPC – GAMESS Edition changes everything:

📦 One-Click Installer – Complete GAMESS bundle (parallel & serial), MPI, & all data in a single download.

🖥️ Intuitive GUI – Project setup, real-time monitoring, automatic organization & progress tracking.

🚀 The Solution Every Computational Chemist Has Been Waiting For

What if you could install GAMESS in under 5 minutes and start running quantum chemistry calculations immediately? For over 40 years, installation nightmares have stolen days of research time.

Rocky Linux 10 is out with Kernel 6.12 and features such as fully containerised OS deploymentsAdditionally you can find my video courses on Pluralsight: http... Rocky Linux 10 - Install

Need some help with your #Linux skills? 🖥️ From installation tips to mastering key features, the tutorial videos from TheUrbanPenguin are a goldmine for #Linux enthusiasts and professionals alike . 🐧

Watch here: bit.ly/43T5MuD

#RockyLinux #OpenSource #TechTutorial #LinuxLearning

Engineering Supercomputing Platforms for Biomolecular Applications A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVID...

Do you run biomolecular simulations on #HPC? Rob Welch's write-up "Engineering Supercomputing Platforms for Biomolecular Applications" describes his experiences on various HPC testbeds as part of the ExaBioSim #ExCALIBUR project and is a must-read!: arxiv.org/abs/2506.15585

Found this awesome background for my Zoom calls today!

For the Microsoft #ISC25 reception on Thursday, you can confirm your place in advance via this form: aka.ms/ISC25reception - or just turn up on the day with your ISC badge and the password (DM me for that) and you will get in (subject to any capacity limits).

Announcing @bsc-cns.bsky.social as 1st ever European host of #HPC Leadership Training Institute - Sept 2025 - the highly regarded & impartial 3-day class for current or future HPC leaders on strategy, procurement, technology evaluation, cost/risk/value models, etc.

www.linkedin.com/posts/andrew...

ChatGPT can now use RDKit! | Nicholas Runcie | 15 comments 🔥 Blog Post 🔥 ChatGPT now has access to RDKit. You can ask the models to write and execute cheminformatics code directly in the chat. I have briefly played with these models, and my highlights are: ...

ChatGPT can now not only write, but also execute, RDKit code
www.linkedin.com/posts/nichol... #compchem

Hear me out:

An open-source LLM-based Static Application Security Testing (SAST) for legacy programming languages.

This year I decided to load the nine SC25 technical papers I was assigned to review into Speechify to give my eyes a break from reading.

Technical paper review is much more fun when Snoop Dog, Gwyneth Paltrow, or Obama is reading it to you.

One area where Speechify fails is with math equations.

📣 CIQ Announces FIPS 140-3 Compliance for Rocky Linux & RLC (Rocky Linux from CIQ)!

Rocky Linux 8 & 9.2 are now on the NIST MIP list! CIQ is dedicated to bringing enhanced security & compliance for all Rocky Linux users.

👉 Read the full announcement here: bit.ly/4isWnxF

#RockyLinux #FIPS #CIQ

Anyone else get selected for the (Savannah) Banana Ball Lottery for the games taking place in Washington D.C.?

Curious what the earliest time slot is so I can determine if my time slot will give me a chance at any tickets.

I better be getting more than a free hoody if I gotta review 9-10 technical papers for SC!

Peak Sophea during Peak Bloom at the Tidal Basin

GTC 2025 recap I attended GTC for the first time this year and got to experience what turned out to be one of the strangest, over-the-top conferences I've ...

I've published some notes I took while at #GTC25 last week. Have a look: https://blog.glennklockwood.com/2025/03/gtc-2025-recap.html

Part of why I write is to foster discussion, and I'd love to hear or read others' takes on the conference!

#AI

Now out in Chemical Science doi.org/10.1039/D4SC... #compchem

Microsoft patches patch that broke USB printing in Windows 11 Now the only nonsense printed out will come from the user Months after releasing a patch that left some printers spouting gibberish, Microsoft is issuing another update to deal with it.…

Microsoft patches patch that broke USB printing in Windows 11

Congratulations to Torsten Hoefler @thoefler.bsky.social on receiving the 2024 ACM Prize in Computing! A Professor at @csateth.bsky.social , Hoefler was recognized for his fundamental contributions to high-performance computing and the ongoing AI revolution. bit.ly/43oBu0D
@cscsch.bsky.social