1 2---------------------------------------------------------------------------- 3 CONFIGURATION FILES 4 5* include/qe_version.h 6 ================ 7 Contains the current version of QE 8 9You should not need to edit the following files: 10 11* include/configure.h 12 ================== 13 automatically generated by configure using include/configure.h.in 14 as template - contains compilation info, usable for initial printout 15 (define __HAVE_CONFIG_INFO in Modules/environ.f90 to use it; 16 it is disabled by default due to potential problems with too long lines) 17 18* include/qe_cdefs.h 19 ================ 20 automatically generated by configure using include/qe_cdefs.h.in 21 as template - included in C files in clib/ . Contains: 22 #define HAVE_MALLINFO 23 if the mallinfo structure is present (e.g. Linux) 24 25---------------------------------------------------------------------------- 26 27 PREPROCESSING OPTIONS USED IN *.h FILES AND IN THE SOURCES 28 29Predefined by specific compilers: 30 _OPENMP OpenMP parallelization (all compilers) 31 __GFORTRAN__ GNU gfortran 32 __INTEL_COMPILER Intel compiler 33 34Hardware / Compiler: 35 __AIX Ibm rs/6000 machines (obsolescent) 36 __PGI Portland Group compiler workarounds for compiler bugs 37 _WIN32 Windows 32-bits 38 39New algorithms: 40 __NON_BLOCKING_SCATTER Use non-blocking algorithm for parallel FFTs 41 __DOUBLE_BUFFER Use double buffer algorithm for parallel FFTs 42 43Parallel execution: 44 __MPI MPI parallelization 45 __MPI_MODULE Compile with "USE mpi" instead of "include 'mpif.h'" 46 __MPI_NONBLOCKING Use nonblocking routines (e.g. mpi_ibcast, mpi_igatherv) 47 48Libraries: 49 __FFTW FFT routines from internal FFTW library (default) 50 __FFTW3 FFT routines from external FFTW v.3 library 51 __DFTI FFT routines from Intel MKL library 52 __ARM_LIB EFT routines from ARM Performance library 53 __LINUX_ESSL Use blas/lapack/fft routines from IBM ESSL library 54 (linux version; aix version no longer supported) 55 __SCALAPACK Use Scalapack routines instead of internal ones 56 for parallel subspace diagonalization 57 __ELPA_201X Use ELPA library, version 201X, X=5,6,7,8,9 58 __ELPA Use ELPA library, last version 59 __MASS Use mathematical routines from IBM MASS library 60 (obsolete?) 61 __SX6 Use MathKeisan libraries for NEC SX machines 62 ASL, MICRO SX-6 specific libraries (obsolescent) 63 64Signals: 65 __PTRACE Enable traceback 66 __TRAP_SIGUSR1 Enable signal trapping (experimental): code will stop 67 and save data if executable is signaled with USR1 68IO / Reporting: 69 __HDF5 Enable I/O using parallel HDF5 (Fortran 2003 70 features needed to compile) 71 __CLOCK_SECONDS Translate clock from HH:mm:ss to only seconds 72 73All other preprocessing flags are for debugging purposes and should not be 74used unless you know what you are doing 75