Parallel computing is a widely used method for speeding up a time consuming computing process. This process uses simultaneous execution of the same task (split up and specially adapted) on multiple processors or on two or more computers. These computers are communicating with each other over a network in order to synchronize their work. The idea is based on the fact that the process of solving a problem usually can be divided into smaller tasks, which may be carried out independently with some coordination.

We managed to modify the FOX [1] code for parallel computing method as mentioned above. Modified FOX [1] program (FOXGrid) can be executed as a server or as a client. Server is a control element and clients are working elements. Server manages the basic data: job list, client list and result list. During the computing, server sends jobs to clients and waits for results. After solving the job, the client sends the results back to server and request new work. The communication between server and client use TCP/IP protocol. The data are formatted in xml standard. Client can be executed on the same computer as the server or on another computer in the net. The method can be used for full utilization of multi-core and hyper threading PC by running multiple clients on the same PC.

Both FOX and FOXGrid typically produce multiple similar results during the structure solution run. The question is how to identify the identical solution and reject them from the result list? The idea is to compute fingerprints (1D or 2D plots) that are comparable among each other. We created a simple code, which is computing distances between atoms. These distances are used for creating distance histogram – fingerprint (thanks a lot to Vincent Favre-Nicolin for this idea). The code reads results generated by the FOX [1] program. It creates a similarity matrix. This approach was up to now successfully tested on simple organic structures.

Work on the 'FOXGrid' project is supported by a grant from Czech Grant agency (GAČR 203/07/0040) and by the research program MSM6046137302 and 2B08021 of the Ministry of Education, Youth and Sports of the Czech Republic.

[1] V. Favre-Nicolin and R. Cerny, J. Appl. Cryst. 35 (2002), 734-743.

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