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32 Water Molecules

70 Rydberg Cutoff and Norm-Conserving Pseudo-Potentials

Test Case 1

 

In the figure above the red line is obtained without the usage of task groups.

The black line shows a run where task groups are exploited.

 

 

Best Time per CP step is 0.09 seconds on 2048 nodes BGP, which is approximately equal to 650 ps/week.

 
 

On 16 POWER7 processors (3.6 GHz) CPMD can achieve 1.2 seconds per CP step.

 

 

 

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