Molecular Simulation of Equilibrium Properties Parallel Implementation

Cover Molecular Simulation of Equilibrium Properties Parallel Implementation
Molecular Simulation of Equilibrium Properties Parallel Implementation
Malvin H Kalos
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I t 3 n -3 a 3 n en o ■a 2 o n ■a - 1 O I— * ro r j oo -13- PI S3 4 M I" ro ro jj ro ro E fl Li i m I ro ro A £ OJ t-o ^u ~0 i T ¥ i I r^r cr i ("D 1-1) rjq -14- The following Is a description of this time chart (see top line for delineation of time intervals): (a) PEO generates the first try, the other processors wait for data. When the data are ready they are inserted onto the queue (this time is indicated by +1).
(b) PEO generates the next try, the other processors begin working on the paral
...lel tasks of tryl+. When the data for try2 is ready, it is inserted into the queue (+2).
(c) All the processors work on parallel tasks of tryl+. Short tasks consist only of checking whether a "candidate" (a member of a nearby bin) is in fact within r . Long parallel tasks include updating of the energy and histogram as well. The deletion of the last task for tryl+ from the queue is indicated by +1+.


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