From owner-chemistry@ccl.net Sun Dec 8 16:12:00 2013 From: "Mahmoud A. A. Ibrahim m.ibrahim[A]compchem.net" To: CCL Subject: CCL:G: Share of experience, software and hardware Message-Id: <-49413-131208145552-23790-lh9FDXCUFRGoU9H75lzgPA---server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Date: Sun, 8 Dec 2013 14:55:51 -0500 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim^compchem.net] Dear Colleagues We ask you kindly to share your experience with us. Nowadays, we are establishing a new computational chemistry lab and aiming to purchase some hardware. The budget is not high. It is around 40,000$. We have two strategies: 1- Purchase good workstations with the available budget. The problem is that only one user will use the workstation, i.e. we need a workstation per each student. If there is any way to make many users to use the same workstation at the same time, please share your knowledge with us and let us know. 2- Purchase a small HPC which can be upgraded in the near future (just add more processors and storage disks). I prefer this strategy which makes us able to increase our facilities in the future very easily without getting red off the old ones. But, we don't have a professional technicians herein at the current time, and our colleagues say that it is not easy to manage a small HPC to handle your jobs. We need your experience and let us know if you were us which one you would purchase (workstations or small HPC). It would be nice from you if you let us know what all hardware and software you need to purchase starting from operating system upto the software responsible for handling the jobs and compilers. As well in case of purchase HPC/workstations, which company you would recommend. For your information, we are aiming to run Gaussian calculations and AMBER simulations at the current time. Finally, we thank you deeply in advance for your support. Sincerely; M. Ibrahim P.S. we read many posts on CCL regarding the hardware but because of the fast growing up of technology we are afraid we missed something around. We do apologize for any inconvenience caused. -- Mahmoud A. A. Ibrahim Editor, Journal of Organic and Biomolecular Simulations (JOBS), Science Publications Group Leader, CompChem Lab, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Email: m.ibrahim-#-compchem.net m.ibrahim-#-mu.edu.eg Website: www.compchem.net