Dear All,
I recently ran into a problem with a small geforce 610, and aside from woundering if it was worth the effort, found in Ubuntu 13.10 gromacs can not find the GPU. The Nvidia site found this problem and states to install libcudart.5.5.so or higher, i tried this and the 6.0 as well, with no luck. The OS itself also has a hard time finding the GPU, however it is found with any comand line tool rather easy as a PCI device. Any fixes, thoughts or suggestions as this is simply for set up for systems (EM, initial system setup).
A secound question, does anyone know of server based gromacs, as I am at the moment hitting a wall with the universities resources (lack of access for wierd reasons) and wanted to persue simulations of a few things. I am aware of Groningens site, but have not found much for gromacs any place else, although there are several others with different formating, resulting in users are only able to use their (the sites) online analytical tools which are usually very limited in scope? With the Groningen site, the only complaint is there is no fine tuning of varied parmeters, which means the submission works or does not (ie no setting of mdrun parameters such as -rcon, -dd, -mpi , only a .tpr and or pdb file are submitted to the system) It is better than nothing, but just a critique, as it worked for me for standard systems, but crashed for me with wierd ligands when I used it breifly.
Sincerely,
Stephan Watkins, PhD
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