sPuReMD: fix SuperLU build and code. Fix ILU_PAR (compute factors separately)....
sPuReMD: fix SuperLU build and code. Fix ILU_PAR (compute factors separately). Move diagonal preconditioner computation. Refactor precondition computations. General code clean-up.
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- environ/param.gpu.water 47 additions, 45 deletionsenviron/param.gpu.water
- sPuReMD/configure.ac 37 additions, 3 deletionssPuReMD/configure.ac
- sPuReMD/src/GMRES.c 10 additions, 3 deletionssPuReMD/src/GMRES.c
- sPuReMD/src/GMRES.h 3 additions, 11 deletionssPuReMD/src/GMRES.h
- sPuReMD/src/QEq.c 553 additions, 129 deletionssPuReMD/src/QEq.c
- sPuReMD/src/QEq.h 3 additions, 2 deletionssPuReMD/src/QEq.h
- sPuReMD/src/grid.c 0 additions, 1 deletionsPuReMD/src/grid.c
- sPuReMD/src/init_md.c 0 additions, 2 deletionssPuReMD/src/init_md.c
- sPuReMD/src/mytypes.h 7 additions, 7 deletionssPuReMD/src/mytypes.h
- sPuReMD/src/param.c 27 additions, 20 deletionssPuReMD/src/param.c
- sPuReMD/src/traj.c 1 addition, 1 deletionsPuReMD/src/traj.c
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