Abstract: An interactive tool is disclosed for visualizing performance data in real-time to enable adaptive performance optimization for an application running on a massively parallel computer system. The interactive tool may be used to visualize network congestion (and other) performance counters for an application as it runs on the parallel system in real-time. Further, a developer may use the interactive tool to experiment with various tuning options and optimization approaches on-the-fly.

Abstract: An interactive tool is disclosed for visualizing performance data in real-time to enable adaptive performance optimization for an application running on a massively parallel computer system. The interactive tool may be used to visualize network congestion (and other) performance counters for an application as it runs on the parallel system in real-time. Further, a developer may use the interactive tool to experiment with various tuning options and optimization approaches on-the-fly.

Abstract: An apparatus, program product and method checks for nodal faults in a group of nodes comprising a center node and all adjacent nodes. The center node concurrently communicates with the immediately adjacent nodes in three dimensions. The communications are analyzed to determine a presence of a faulty node or connection.

Abstract: An apparatus and program product determine a nodal fault along the boundary, or face, of a computing cell. Nodes on adjacent cell boundaries communicate with each other, and the communications are analyzed to determine if a node or connection is faulty.

Abstract: An apparatus, program product and method check for nodal faults in a row of nodes by causing each node in the row to concurrently communicate with its adjacent neighbor nodes in the row. The communications are analyzed to determine a presence of a faulty node or connection.

Abstract: An apparatus and program product check for nodal faults in a row of nodes by causing each node in the row to concurrently communicate with its adjacent neighbor nodes in the row. The communications are analyzed to determine a presence of a faulty node or connection.

Abstract: An apparatus and program product logically divide a group of nodes and causes node pairs comprising a node from each section to communicate. Results from the communications may be analyzed to determine performance characteristics, such as bandwidth and proper connectivity.

Abstract: An apparatus, program product and method checks for nodal faults in a group of nodes comprising a center node and all adjacent nodes. The center node concurrently communicates with the immediately adjacent nodes in three dimensions. The communications are analyzed to determine a presence of a faulty node or connection.

Abstract: An apparatus, program product and method logically divides a group of nodes and causes node pairs comprising a node from each section to communicate. Results from the communications may be analyzed to determine performance characteristics, such as bandwidth and proper connectivity.

Abstract: Embodiments of the invention provide a technique for improving the efficiency of a molecular modeling simulation. In one embodiment, the simulation may parse a kd-tree representing a receptor atom to identify atoms of the receptor within a specified distance of a target point. The target point may represent the center of a spherical envelope enclosing atoms of a ligand atom. A miss-accumulation vector may be used to accumulate a miss distance representing the minimum distance between a target point and a given node of the kd-tree. Thus, although the search algorithm may only evaluate the distance between the target point and a splitting dimension at each node of the kd-tree, the miss-accumulation vector may be used to account for distances over multiple dimensions.

Abstract: A method and apparatus for performing a molecular modeling simulation is disclosed. The simulation may be configured to store the position of atoms for a first and second molecule in a first and a second kd-tree. The simulation may also generate an envelope that contains all atoms of the second molecule, parse the kd-tree generated for the first molecule to identify atoms of the first molecule within the kd-tree of that are within the envelope. For each such atom, the simulation may search the kd-tree generated for the second molecule to identify corresponding nearest atom of the second molecule.

Abstract: A technique for reducing the number of actions performed as part of a molecular modeling simulation is disclosed. For example, embodiments of the invention may be used to reduce the number of comparisons performed in a simulation of binding affinity between a first molecule (e.g., a protein receptor site) and a second molecule (e.g., a ligand). Because such a simulation is typically performed a very large number of times for even one particular first and second molecule, and is further performed for different combinations of first and second molecules, the effect of reducing the number of comparisons is leveraged and can provide a significant impact on overall simulation performance.

Abstract: An apparatus, program product and method checks for nodal faults in a group of nodes comprising a center node and all adjacent nodes. The center node concurrently communicates with the immediately adjacent nodes in three dimensions. The communications are analyzed to determine a presence of a faulty node or connection.

Abstract: An apparatus, program product and method checks for nodal faults in a row of nodes by causing each node in the row to concurrently communicate with its adjacent neighbor nodes in the row. The communications are analyzed to determine a presence of a faulty node or connection.

Abstract: A massively parallel computer system contains an inter-nodal communications network of node-to-node links. An automated routing strategy routes packets through one or more intermediate nodes of the network to reach a final destination. The default routing strategy is altered responsive to detection of overutilization of a particular path of one or more links, and at least some traffic is re-routed by distributing the traffic among multiple paths (which may include the default path). An alternative path may require a greater number of link traversals to reach the destination node.

Abstract: An apparatus, program product and method optimize the operation of a massively parallel computer system by, in part, receiving actual performance data concerning an application executed by the plurality of interconnected nodes, and analyzing the actual performance data to identify an actual performance pattern. A desired performance pattern may be determined for the application, and an algorithm may be selected from among a plurality of algorithms stored within a memory, the algorithm being configured to achieve the desired performance pattern based on the actual performance data.

Abstract: Individual components of a parallel system perform system maintenance operations during the times that the components are idle waiting for synchronization with other components. When all applicable components reach synchronization, further performance of system maintenance is suspended until the component is again idle at another synchronization point. Preferably, the component is a node having at least one processor and a nodal memory in a multi-node system. A system maintenance operation is preferably an interruptible and resumable diagnostic, such as a memory check. Although the amount of time allotted to system maintenance varies by component, over many synchronization points the total times in each node are sufficient for the maintenance operation.

Abstract: A massively parallel computer system contains an inter-nodal communications network of node-to-node links. Each node implements a respective routing strategy for routing data through the network, the routing strategies not necessarily being the same in every node. The routing strategies implemented in the nodes are dynamically adjusted during application execution to shift network workload as required. Preferably, adjustment of routing policies in selective nodes is performed at synchronization points. The network may be dynamically monitored, and routing strategies adjusted according to detected network conditions.

Abstract: A massively parallel nodal computer system periodically collects and broadcasts usage data for an internal communications network. A node sending data over the network makes a global routing determination using the network usage data. Preferably, network usage data comprises an N-bit usage value for each output buffer associated with a network link. An optimum routing is determined by summing the N-bit values associated with each link through which a data packet must pass, and comparing the sums associated with different possible routes.

Abstract: A massively parallel computer system contains an inter-nodal communications network of node-to-node links. Nodes vary a choice of routing policy for routing data in the network in a semi-random manner, so that similarly situated packets are not always routed along the same path. Semi-random variation of the routing policy tends to avoid certain local hot spots of network activity, which might otherwise arise using more consistent routing determinations. Preferably, the originating node chooses a routing policy for a packet, and all intermediate nodes in the path route the packet according to that policy. Policies may be rotated on a round-robin basis, selected by generating a random number, or otherwise varied.