[gmx-users] Cross compiling GROMACS 4.6.3 for native Xeon Phi, thread-mpi problem

Hi, I'm attempting to build GROMACS 4.6.3 to run entirely within a single Xeon Phi (i.e. native) with either/both Intel MPI/OpenMP for parallelisation within the single Xeon Phi. I followed these instructions from Intel for cross compiling for Xeon Phi with cmake: http://software.intel.com/en-u

[gmx-users] Different Cutoff Options

Hi, I'm trying to understand how best to compare performance of Gromacs 4.6.1 on CPU only versus CPU plus GPU on a cluster. Each node has is 2 x 8 Core Sandy Bridge + 1 Nvidia M2090. I've been trying to use the d.dppc benchmark (with modifications). I would like to profile both standard cutoff an