Re: [gmx-users] Installation on Ubuntu 12.04LTS

2013-06-29 Thread Mare Libero
/gromacs/bin/ directory to my path. I am still trying to fix the issues with the intel compiler. The gcc compiled version benchmark at 52ns/day with the lysozyme in water tutorial. Thanks again. From: Szilárd Páll szilard.p...@cbr.su.se To: Mare Libero marelibe

[gmx-users] Installation on Ubuntu 12.04LTS

2013-06-27 Thread Mare Libero
Hello everybody, Does anyone have any recommendation regarding the installation of gromacs 4.6 on Ubuntu 12.04? I have the nvidia-cuda-toolkit that comes in synaptic (4.0.17-3ubuntu0.1 installed in /usr/lib/nvidia-cuda-toolkit) and the drivers 304.88. Apparently, this is not compatible with

[gmx-users] Gromacs GPU system question

2013-06-22 Thread Mare Libero
Hello, I am assembling a GPU workstation to run MD simulations, and I was wondering if anyone has any recommendation regarding the GPU/CPU combination. From what I can see, the GTX690 could be the best bang for my buck in terms of number of cores, memory, clock rate. But being a dual GPU card,