| 1 | # Project: ParallelCarParrinello
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| 2 | # Jan Hamaekers
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| 3 | # Frederik Heber
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| 4 | # 2005
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| 5 | #
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| 6 | # File: README
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| 7 |
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| 8 | ParallelCarParrinello
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| 9 |
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| 10 | Is a mathematical-physical programme to calucate via density functional theory
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| 11 | the molecular (Car&Parrinello) dynamics of a many electron system, especially
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| 12 | the linear response of the system to a external magnetic field in a perturbation
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| 13 | approach in terms of susceptibility and chemical shielding. It was developed mainly
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| 14 | by Jan Hamaekers with additional code by Frederik Heber at the Institute for
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| 15 | Numerical Simulation at the University of Bonn[3].
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| 16 |
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| 17 |
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| 18 |
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| 19 | INSTALLATION NOTES
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| 20 | ==================
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| 21 |
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| 22 | In general, note that the following command line variables will influence configure:
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| 23 | CC, CXX, CFLAGS, LDFLAGS, LD_LIBRARY_PATH, MPICC, MPILIBS
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| 24 | Try specifying these tailored to your needs if checks of configure fail.
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| 25 |
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| 26 | MPI
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| 27 | ---
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| 28 |
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| 29 | In order to compile a parallel version an mpi package such as mpich is needed. If present there are two possibilities:
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| 30 | 1. Configure finds 'mpicc' which is basically just a link to gcc with includes, library paths and needed libs. Everything easy and fine.
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| 31 | 2. It does not, then you have to specify the paths by yourself by prepending the configure command as follows
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| 32 | MPICC="gcc -I/path/to/mpi/installation/include" MPILIBS="-L/path/to/mpi/installation/lib -Wl,-rpath=/path/to/mpi/installation/lib" ./configure andsoon
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| 33 | Note that MPILIBS will be suffixed to LDFLAGS and configure looks for an libmpich in the given dirs.
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| 34 |
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| 35 | WINDOWS
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| 36 | -------
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| 37 | On a windows system the following packages will be needed under a cygwin environment: cygwin, mpi, perl, gcc
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| 38 |
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| 39 | You need libfftw-2 from the fftw website[1] and also mpi[2], also you might need to compile both. MPI has to be in the path and know about its includes and libs (which it will most of the time)
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| 40 |
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| 41 |
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| 42 | LINUX
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| 43 | -----
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| 44 | If libfftw and alikes reside in a path which is not set via LD_... then use LDFLAGS ("-L/foo/bar/lib") and CFLAGS ("-I/foo/var/include") which are passed on to compiler and linker by (auto)make. After changing them you need to re-run configure. Also, if you receive error messages when launching such as "unable to finde shared object", try "ldd pcp" on the compiled executable. If a shared library cannot be found, you might want to add the path, where it resides, to the variable LD_LIBRARY_PATH.
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| 45 |
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| 46 | If the executables spills out errors such as "error while loading shared libraries: libdrfftw.so.2:" because you cannot set the LD_LIBRARY_PATH on a distant node, then add the search path in the executable by adding to LDFLAGS
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| 47 | LDFLAGS="... -Wl,-rpath,/path/to/fftw/lib"
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| 48 |
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| 49 | LINKS
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| 50 | =====
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| 51 | [1] http://www.fftw.org/ - FFTW website
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| 52 | [2] http://www-unix.mcs.anl.gov/mpi/mpich/ - MPICH website
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| 53 | [3] http://www.ins.uni-bonn.de/
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