From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Jul 05 2017 - 02:09:14 CDT
I am at an unbiased MD with a large protein containing organic ligands in a
TIP3P box that (wrapall on) gave no troubles on a Nextscale cluster on 264
pure CPUs along a 58.2ns simulation, ts=1.0fs.
On trying to continue the simulation with my workstation with a couple of
GTX680, I am facing immediate "periodic cell became too small" under either
"wrapall on" or "wrapall no" (I used successfully this hardware for MD up
to this case). NAMD_CVS_2017-05-25_Linux-x86_64_multicore-CUDA.
In contrast, the simulation continues without problems (albeit very slowly)
on pure CPUs with a desktop, either "wrapall no" (which was the reason for
continuing the simulation in order to safely measure the distances between
the centers of mass of protein and ligands) or "wrapall on".
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