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--- cluster:175 [2018/09/23 12:23]
hmeij07 [Gromacs]
+++ cluster:175 [2018/09/26 12:35]
hmeij07 [Lammps]
@@ Line 69: / Line 69: @@
 </code>
+==== Lammps (PMMA) ====
+Using a material called PMMA (https://en.wikipedia.org/wiki/Poly(methyl_methacrylate) aka acrylic glass or plexiglas ("safety glass"). The PMMA simulations require the calculation of molecular bonds, which is not implemented in GPU hence more CPU cores are required than the Coillod example. The optimal ratio cpu:gpu appears to be 4-6:1.
+^  gpu  ^  cpus  ^  ns/day  ^  quad  ^  ns/day/node  ^
+|  1 P100  |  4  |  89  |  x4  |  356  |
+|  1 GTX  |  6  |  90  |  x4  |  360  |
+|  1 K20  |  6  |  47  |  x4  |  188  |
+That means the P100 works as well as the GTX. The K20 works at 50% the performance level of the others implying the cpu calculations are the bottleneck.
 ==== Gromacs ====

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