[Wien] Wien Digest, Vol 80, Issue 7

2012-08-23 Thread Tiem Leong Yoon
Compilation problem of lapw0_mpi(fftw) Dear Wien2k users, I am tryig to compiple WIEN2k_11.1 (Release 14/6/2011) parallel version in a Rocks Linux cluster, version 5.3. The problem I faced is very similar to that recorded in http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015856.h

[Wien] Wien Digest, Vol 80, Issue 7

2012-08-23 Thread Peter Blaha
> RP_LIBS = $(R_LIBS) -lmkl_scalapack_lp64 -lmkl_solver_lp64 > -lmkl_blacs_lp64 -lfftw3 -lfftw3_mpi -lmpich -lfftw2xf_intel remove -lfftw2xf_intel from the RP_LIBS (also -lfftw3xf_intel should NOT be there for the parallel compilation, since -lfftw3xf_intel and fftw3_mpi are incompatible). A

[Wien] Wien Digest, Vol 80, Issue 7

2012-08-23 Thread Laurence Marks
It is important to do a bit of background reading to understand what different options mean in a compilation. It is also important to recognize that FFTW3 is not supported in Wien2k 11.1, only in 12.1 Several options are important here: A "-I" (upper case "i") indicates a directory to look for inc