Modern Methods and Algorithms of Quantum Chemistry by Johannes Grotendorst (Editor)

By Johannes Grotendorst (Editor)

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Read Online or Download Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition. Wintershool, 21 - 25 February 2000. NIC Series: Volume 3 PDF

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Additional info for Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition. Wintershool, 21 - 25 February 2000. NIC Series: Volume 3

Example text

The elimination of the entries in the lower triangle can then be performed in parallel where each processor computes new values for its columns only. The main disadvantage of this distribution is that in later computations of the algorithms only a subgroup of the processes is actually doing any useful work since the computed rectangle is getting smaller. To improve load balancing, a cyclic column distribution can be applied. The computations in each step of the algorithm executed by the processors differ only in one column.

The results are available for each CPU used in the parallel program. The next version of PAT will allow to gather hardware counter statistics for instrumented functions as well. 3. Last, if a very detailed analysis of the program behavior is necessary, PAT also supports event tracing. The object instrumenter of PAT can also be used to insert calls to entry and exit trace routines around calls to user or library routines. Entry and exit trace routines can be provided in two ways: • The user can supply function-specific wrapper functions.

Fill the local column blocks do jj=1,min(NB,MYNUMCOLS-j+1) ! All colums of one block jloc = j-1 + jj ! local column index jglob = (j-1)*NPCOL + MYCOL*NB +jj ! global column index do i = 1, MYNUMROWS, NB ! The local row blocks in this column do ii=1,min(NB,MYNUMROWS-i+1) ! The rows in this row block iloc = i-1 + ii ! local row index iglob = (i-1)*NPROW + MYROW*NB + ii ! global row index A(iloc,jloc) = function of global indices iglob, jglob enddo enddo enddo enddo ... The four nested loops show how local and global indices can be computed from block sizes, the number of rows and columns in the processor grid and the processor coordinates.

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