Reorganized GPU code, implemented proper data movement to/from GPU.
fixed the GPU code to work with GPU turned off by GMX_NO_GPU
fixed reallocation in init_cudata_atoms + some comments
OpenMP multi-threaded version of pme
added #ifdef GMX_OPENMP to turn on fft5d omp threading
turned off neigbor searching with GMX_GPU=ON
added support for threaded fftw3
The number of threads for FFT transpose can now be set through an env.var.
The number of threads for FFT transpose can now be set through an env.var.
added env.var. to set the number of threads for fftw
implemented asynchronous GPU execution
omp threaded for bonded interactions with slow reduction
parallel reduction for bonded forces
fixed incorrect reduction of 1-4 energies
reverted accidental non-bonded forces removal without GPU
multi-threading for Ewald exclusion forces
thread load balanced the Ewald exclusion forces
multi-threaded settle
overlapped LINCS/SHAKE with SETTLE threads
fixed some issues in the constraint multi-threading