---------------------------------------------------------------------- INSTALLATION INSTRUCTIONS ---------------------------------------------------------------------- More detailed instructions can be found in the Quantum-ESPRESSO User's Guide: you can find it in the "Doc/" directory of the Quantum-ESPRESSO source distribution, or download it from http://www.pwscf.org/guide.htm ---------------------------------------------------------------------- To install Quantum-ESPRESSO from source, you need working C and Fortran-95 compilers (Fortran-90 is not sufficient, but most "Fortran-90" compilers are actually Fortran-95-compliant). These compilers must be in your PATH or otherwise their full path must be explicitly given. If you don't have a commercial Fortran-95 compiler, you may install the free "g95" compiler (http://www.g95.org/) or the GNU fortran compiler "gfortran" (http://www.gfortran.org/). You also need a minimal Unix environment: basically, a command shell (e.g., "bash" or "tcsh") and the utilities "make", "awk" and "sed". MS-Windows users need to have Cygwin (a UNIX environment which runs under Windows) installed: see http://www.cygwin.com/ Instructions for the impatient: ./configure make all Executable programs (actually, symlinks to them) will be placed in the "bin/" directory. If you have problems or would like to tweak the default settings, read the detailed instructions below. ---------------------------------------------------------------------- CONFIGURE ---------------------------------------------------------------------- To configure the Quantum-ESPRESSO source package, run the "configure" script. It will (try to) detect compilers and libraries available on your machine, and set up things accordingly. Presently it is expected to work on most Linux 32- and 64-bit (Itanium and Opteron) PCs and clusters, IBM SP machines, SGI Origin, some HP-Compaq Alpha machines, Cray X1, Mac OS X, MS-Windows PCs, NEC SX6 (with cross compilation). It may work with some assistance also on other architectures (see below). If it fails and you do not manage to convince it to work, see the MANUAL INSTALLATION section below. For cross-compilation, you have to specify the target machine with the "--host" option (see below). This feature hasn't been tested extensively, but we had at least one successful report (compilation for NEC SX6 on a PC). Specifically, "configure" generates the following files: "make.sys" : compilation rules and flags "configure.msg" : a report of the configuration run "include/fft_defs.h": defines the type of fortran variable containing a C pointer. "include/c_defs.h": defines C to fortran calling convention and a few more things (used by C files) "configure.msg" is only used by "configure" to print its final report. It isn't needed for compilation. NOTA BENE: unlike previous versions, "configure" no longer runs the "makedeps.sh" shell script that updates dependencies. If you modify the program sources, run "makedeps.sh" or type "make depend". You should always be able to compile the Quantum-ESPRESSO suite of programs without having to edit any of the generated files. However you may have to tune "configure" by specifying appropriate environment variables and/or command-line options. Usually the most tricky part is to get external libraries recognized and used: see the next section for details and hints. Environment variables may be set in any of these ways: export VARIABLE=value # sh, bash, ksh ./configure setenv VARIABLE value # csh, tcsh ./configure ./configure VARIABLE=value # any shell Some environment variables that are relevant to "configure" are: ARCH : label identifying the machine type (see below) F90, F77, CC : names of Fortran 95, Fortran 77, and C compilers MPIF90 : names of parallel compilers CFLAGS, FFLAGS, F90FLAGS : compilation flags LDFLAGS : linker flags LIBDIRS : extra directories to search for libraries (see below) For example, the following command line: ./configure MPIF90=mpf90 FFLAGS="-O2 -assume byterecl" \ CC=gcc CFLAGS=-O3 LDFLAGS=-static instructs "configure" to use "mpf90" as parallel Fortran 90 compiler with flags "-O2 -assume byterecl", "gcc" as C compiler with flags "-O3", and to link with flags "-static". Note that the value of FFLAGS must be quoted, because it contains spaces. If your machine type is unknown to "configure", you may use the "ARCH" variable to suggest an architecture among supported ones. Try the one that looks more similar to your machine type; you'll probably have to do some additional tweaking. Currently supported architectures are: ia32 Intel 32-bit machines (x86) running Linux ia64 Intel 64-bit (Itanium) running Linux amd64 AMD 64-bit (Opteron) running Linux aix IBM AIX machines mips SGI MIPS machines alpha HP-Compaq alpha machines alinux HP-Compaq alpha running Linux sparc Sun SPARC machines crayx1 Cray X1 machines macppc Apple PowerPC running Mac OS X mac686 Apple Intel running Mac OS X cygwin MS-Windows PCs with Cygwin necsx NEC SX6 Finally, "configure" recognizes the following command-line options: --disable-parallel : compile serial code, even if parallel environment is available. --disable-shared : don't use shared libraries: generate static executables. --enable-shared : use shared libraries. --host=target : specify target machine for cross-compilation. "Target" must be a string identifying the architecture that you want to compile for; you can obtain it by running "config.guess" on the target machine. If you want to modify the "configure" script itself (advanced users only!), read the instructions in "README.configure" first. You'll need GNU Autoconf (http://www.gnu.org/software/autoconf/). If "configure" fails and you cannot find a way to have it produce a make.sys file, see the "MANUAL INSTALLATION PROCEDURE" section below ---------------------------------------------------------------------- LIBRARIES Quantum-ESPRESSO makes use of the following external libraries: BLAS (http://www.netlib.org/blas/) and LAPACK (http://www.netlib.org/lapack/) for linear algebra FFTW (http://www.fftw.org/) for Fast Fourier Transforms A copy of the needed routines is provided with the distribution. However, when available, optimized vendor-specific libraries can be used instead: this often yields huge performance gains. Quantum-ESPRESSO can use the following architecture-specific replacements for BLAS and LAPACK: essl for IBM machines complib.sgimath for SGI Origin SCSL for SGI Altix sunperf for Sun MKL for Intel Linux PCs ACML for AMD Linux PCs cxml for HP-Compaq Alphas. If none of these is available, we suggest that you use the optimized ATLAS library (http://math-atlas.sourceforge.net/). Note that ATLAS is not a complete replacement for LAPACK: it contains all of the BLAS, plus the LU code, plus the full storage Cholesky code. Missing routines are compiled into flib/lapack_atlas.a and should be loaded together with ATLAS, unless you have an ATLAS library that contains a full LAPACK replacement (follow the instructions in the ATLAS distribution) Axel Kohlmeyer maintains a set of ATLAS libraries, containing all of LAPACK and no external reference to fortran libraries: http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#atlas Sergei Lisenkov reported success and good performances with optimized BLAS by Kazushige Goto. They can be downloaded freely (but not redistributed!) from: http://www.cs.utexas.edu/users/flame/goto/ At compilation time you have to choose whether to use the built-in copy of FFTW (v.<3), a precompiled FFTW v.<3 library, or a precompiled FFTW v.3 library. This is done using preprocessing options with rather obvious meaning : __FFTW, __USE_INTERNAL_FFTW, __FFTW3 The FFTW library can also be replaced by vendor-specific FFT libraries, when available. Finally, Quantum-ESPRESSO can use the MASS vector math library from IBM, if available (only on AIX). The "configure" script attempts to find optimized libraries, but may fail if they have been installed in non-standard places. You should examine the final value of BLAS_LIBS, LAPACK_LIBS, FFT_LIBS, MPI_LIBS (if needed), MASS_LIBS (IBM only), either in the output of "configure" or in the generated "make.sys", to check whether it found all the libraries that you intend to use. If any libraries weren't found, you can specify a list of directories to search in the environment variable LIBDIRS, and rerun "configure"; directories in the list must be separated by spaces. For example: ./configure LIBDIRS="/opt/intel/mkl70/lib/32 /usr/lib/math" Alternatively you can set environmental variable LD_LIBRARY_PATH to contain the path to the missing libraries. If this still fails, you may set some or all of the *_LIBS variables manually and retry. For example: ./configure BLAS_LIBS="-L/usr/lib/math -lf77blas -latlas_sse" Beware that in this case, "configure" will blindly accept the specified value, and won't do any extra search. This is so that if "configure" finds any library that you don't want to use, you can override it. If you want to use a precompiled FFTW v.<3 library, you will need the corresponding "fftw.h" include file. That may or may not have been installed on your system together with the library: in particular, most Linux distributions split libraries into ``base'' and ``development'' packages, include files normally belonging to the latter. Thus if you can't find "fftw.h" on your machine, chances are you must install the FFTW development package (how to do this and what it is exactly called depends on your operating system version). If instead the file is there, but "configure" doesn't find it, you may specify its location in the INCLUDEFFTW environment variable. For example: ./configure INCLUDEFFTW="/usr/lib/fftw-2.1.3/fftw" If everything else fails, you'll have to write the "make.sys" file manually: see the "MANUAL INSTALLATION PROCEDURE" section below *** Please note *** If you change any settings after a previous (successful or failed) compilation, you must run "make clean" before recompiling, unless you know exactly which routines are affected by the changed settings and how to force their recompilation. ---------------------------------------------------------------------- COMPILE ---------------------------------------------------------------------- There are a few adjustable parameters in "Modules/parameters.f90". The present values will work for most cases. All other variables are dynamically allocated: you do not need to recompile your code for a different system. At your option, you may compile the complete Quantum-ESPRESSO suite of programs (with "make all"), or only some specific programs. "make" with no arguments yields a list of valid compilation targets. Here is a list: make pw compile PW/pw.x (electronic and ionic optimization) make cp compile CPV/cp.x (Car-Parrinello MD with ultrasoft pseudopotentials) make ph compile PH/ph.x (phonons) make pp compile postprocessing codes in the PP directory make gamma compile Gamma/phcg.x (Gamma-only version of ph.x) make pwcond compile PWCOND/pwcond.x (ballistic conductance) make d3 compile D3/d3.x (third-order energy derivatives) make raman compile Raman/ram.x (Raman cross-section calculation) make tools compile pwtools/* (miscellaneous tools for data analysis) make ld1 compile atomic/ld1.x code for pseudopotential generation make upf compile upftools/* (utilities for pseudopotential conversion) make pwall same as "make pw ph pp d3 raman pwcond gamma tools" make all same as "make pwall ld1 cp upf" make clean remove object files and executables make veryclean remove configuration files too make tar build a tarball of the current source tree For more detailed information, see the Quantum-ESPRESSO User's Guide. ---------------------------------------------------------------------- MANUAL INSTALLATION PROCEDURE ---------------------------------------------------------------------- This installation procedure is provided for architectures that are not yet or no longer supported by "configure". From the the top directory of the Quantum-ESPRESSO source tree, at the shell prompt, issue the following command: ls install/Make.* There should be architecture-dependent templates for the following machines; alpha HP-Compaq alpha workstations alphaMPI HP-Compaq alpha parallel machines altix SGI Altix 350/3000 with Linux, Intel compiler beo_ifc Linux clusters of PCs, Intel compiler beowulf Linux clusters of PCs, Portland compiler bgl IBM BlueGene/L cray-xd1 CRAY XD1 cray-xt3 CRAY XT3 cygwin Windows PC, Intel compiler fujitsu Fujitsu vector machines gfortran GNU gfortran hitachi Hitachi SR8000 hp HP PA-RISC workstations hpMPI HP PA-RISC parallel machines ia64 HP Itanium workstations irix SGI workstations macos-xlf MAC OS-X for PPC machines with xlf macos-intel MAC OS-X for Intel CPUs with ifort compiler and mkl origin SGI Origin 2000/3000 pc_abs Linux PCs, Absoft compiler pc_ifc Linux PCs, Intel compiler pc_lahey Linux PCs, Lahey compiler pc_pgi Linux PCs, Portland compiler power5-aix-serial IBM Power5, serial power5-aix-parallel IBM Power5, parallel sun Sun workstations sunMPI Sun parallel machines sxcross NEC SX6 (cross-compilation) Note that some of them may be obsolete or badly outdated. Choose a suitable Make.* and copy it into make.sys: cp install/Make."the chosen architecture" make.sys Edit the file "make.sys" to adapt to your local configuration: typically, you'll have to specify where libraries are placed on your system. Follow the explanations inside the file make.sys. If you are using an old version of the ifc compiler, you need to run the script "./ifcmods.sh". If "configure" has run till the end, it should have produced the correct files "include/fft_defs.h" and "include/c_defs.h". If not, follow the explanations in "include/defs.h.README". At this stage you are ready to move back to the 'COMPILE" section above