Project

General

Profile

Bug #2007

Updated by Mark Abraham over 3 years ago

Dear all,

we struggle to get a TI on our computer running. The specifications are
listed below. As you can see, its a two socket, two graphics cards
machine. Therefore, the plan is to run two simulations in parallel. But we
can't get a single one to run.

<pre>
Running on 1 node with total 20 cores, 20 logical cores, 2 compatible GPUs
Hardware detected:
CPU info:
Vendor: GenuineIntel
Brand: Intel(R) Xeon(R) CPU E5-2640 v4 <at> 2.40GHz
SIMD instructions most likely to fit this hardware: AVX2_256
SIMD instructions selected at GROMACS compile time: AVX2_256
GPU info:
Number of GPUs detected: 2
#0: NVIDIA GeForce GTX 1080, compute cap.: 6.1, ECC: no, stat:
compatible
#1: NVIDIA GeForce GTX 1080, compute cap.: 6.1, ECC: no, stat:
compatible
</pre>


The simulation system in question is a protein-ligand-complex in
TIP3P-water and amber ff99SB as force field.

Now lets get into the messy details. We tried different mdrun commandline
argument rotations, for example:

<pre>
gmx mdrun -s md.tpr -pin on -ntomp 2 -ntmpi 5 -gpu_id 00000 -deffnm md
(does not work)
</pre>
<pre>
gmx mdrun -s md.tpr -pin on -ntomp 5 -ntmpi 2 -gpu_id 00 -deffnm md

</pre>

Back