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With the platform in place, a screening of the ZINC 2,066,906 compound "drug-like" subset database against an enzyme's catalytic site was successfully performed using the MPI version of DOCK 5.4 on the PRAGMA grid testbed.
For the whole database alignment maximum likelihood trees were calculated using the MPI version of raxmlHPC [24] on a Linux cluster of 32 PCs containing 32 AMD Opteron cpus.
Maximum likelihood (ML) analyses were performed using the MPI version of RAxMLv7.2.8 (Stamatakis 2006).
All hits with bitscores > 300 were aligned with one another and with the new data using the MPI version of ClustalW [ 33, 34].
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Rapid bootstrap with 250 bootstrap replicates was performed using the MPI-AVX version of RAxML, and the PTHREADS-AVX version was used to search for the best scoring trees.
The most part of SPMD-programs are implemented using the MPI interface (C+MPI, FORTRAN+MPI).
The parallel code exploits the architecture of the computational clusters using the MPI (Message Passing Interface).
The second experiment involves running backprojection on multiple nodes simultaneously, using the MPI library to coordinate.
We performed ML analyses and associated bootstrapping using the MPI-parallelized RAxML 7.0.4.
Maximum likelihood analyses were performed with the MPI version of RAxML v7.2.8 (RAXML-HPC-MPI) [ 102].
The MPI version of MrBayes was run in parallel on eight nodes with MPICH2 installed [ 44].
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