Working Fortran-95 and C compilers are needed in order to compile QUANTUM ESPRESSO. Most ``Fortran-90'' compilers actually implement the Fortran-95 standard, but older versions may not be Fortran-95 compliant. Moreover, C and Fortran compilers must be in your PATH. If configure says that you have no working compiler, well, you have no working compiler, at least not in your PATH, and not among those recognized by configure.
If you get Compiler Internal Error' or similar messages: your compiler version is buggy. Try to lower the optimization level, or to remove optimization just for the routine that has problems. If it doesn't work, or if you experience weird problems at run time, try to install patches for your version of the compiler (most vendors release at least a few patches for free), or to upgrade to a more recent compiler version.
If you get error messages at the loading phase that look like file XYZ.o: unknown / not recognized/ invalid / wrong file type / file format / module version, one of the following things have happened:
If you get mysterious errors in the provided tests and examples: your compiler, or your mathematical libraries, or MPI libraries, or a combination thereof, is very likely buggy. Although the presence of subtle bugs in QUANTUM ESPRESSO that are not revealed during the testing phase can never be ruled out, it is very unlikely that this happens on the provided tests and examples.
Use ./configure ARCH=crayxt4 or else configurewill not recognize the Cray-specific software environment. Older Cray machines: T3D, T3E, X1, are no longer supported.
v.4.3.1 of the CP code, Wannier-function dynamics, crashes with ``segmentation violation'' on some AIX v.6 machines. Workaround: compile it with mpxlf95 instead of mpxlf90. (Info by Roberto Scipioni, June 2011)
On IBM machines with ESSL libraries installed, there is a potential conflict between a few LAPACK routines that are also part of ESSL, but with a different calling sequence. The appearance of run-time errors like ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE is a signal that you are calling the bad routine. If you have defined -D__ESSL you should load ESSL before LAPACK: see variable LAPACK_LIBS in make.sys.
The current configure is tested and works only on the machine at Jülich. For other sites, you should try something like
./configure ARCH=ppc64-bg BLAS_LIBS=... LAPACK_LIBS=... \ SCALAPACK_DIR=... BLACS_DIR=..."where the various *_LIBS and *_DIR "suggest" where the various libraries are located.
Both AMD and Intel CPUs, 32-bit and 64-bit, are supported and work, either in 32-bit emulation and in 64-bit mode. 64-bit executables can address a much larger memory space than 32-bit executable, but there is no gain in speed. Beware: the default integer type for 64-bit machine is typically 32-bit long. You should be able to use 64-bit integers as well, but it will not give you any advantage and you may run into trouble.
Currently the following compilers are supported by configure: Intel (ifort), Portland (pgf90), gfortran, g95, Pathscale (pathf95), Sun Studio (sunf95), AMD Open64 (openf95). The ordering approximately reflects the quality of support. Both Intel MKL and AMD acml mathematical libraries are supported. Some combinations of compilers and of libraries may however require manual editing of make.sys.
It is usually convenient to create semi-statically linked executables (with only libc, libm, libpthread dynamically linked). If you want to produce a binary that runs on different machines, compile it on the oldest machine you have (i.e. the one with the oldest version of the operating system).
If you get errors like IPO Error: unresolved : __svml_cos2 at the linking stage, your compiler is optimized to use the SSE version of sine, cosine etc. contained in the SVML library. Append -lsvml to the list of libraries in your make.sys file (info by Axel Kohlmeyer, oct.2007).
QUANTUM ESPRESSO does not work reliably, or not at all, with many old versions (< 6.1) of the Portland Group compiler (pgf90). Use the latest version of each release of the compiler, with patches if available (see the Portland Group web site, http://www.pgroup.com/).
Version 2.99 of the Pathscale EKO compiler (web site http://www.pathscale.com/) works and is recognized by configure, but the preprocessing command, pathcc -E, causes a mysterious error in compilation of iotk and should be replaced by
/lib/cpp -P --traditionalThe MVAPICH parallel environment with Pathscale compilers also works (info by Paolo Giannozzi, July 2008).
Version 3.1 and version 4 (open source!) of the Pathscale EKO compiler also work (info by Cezary Sliwa, April 2011, and Carlo Nervi, June 2011). In case of mysterious errors while compiling iotk, remove all lines like:
# 1 "iotk_base.spp"from all iotk source files.
Old gfortran versions often produce nonfunctional phonon executables (segmentation faults and the like); other versions miscompile iotk (the executables work but crash with a mysterious iotk error when reading from data files). Recent versions should be fine.
If you experience problems in reading files produced by previous versions of QUANTUM ESPRESSO: ``gfortran used 64-bit record markers to allow writing of records larger than 2 GB. Before with 32-bit record markers only records <2GB could be written. However, this caused problems with older files and inter-compiler operability. This was solved in GCC 4.2 by using 32-bit record markers but such that one can still store >2GB records (following the implementation of Intel). Thus this issue should be gone. See 4.2 release notes (item ``Fortran") at http://gcc.gnu.org/gcc-4.2/changes.html." (Info by Tobias Burnus, March 2010).
``Using gfortran v.4.4 (after May 27, 2009) and 4.5 (after May 5, 2009) can
produce wrong results, unless the environment variable
GFORTRAN_UNBUFFERED_ALL=1 is set. Newer 4.4/4.5 versions
(later than April 2010) should be OK. See
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=43551."
(Info by Tobias Burnus, March 2010).
g95 v.0.91 and later versions (http://www.g95.org) work. The executables that produce are however slower (let us say 20% or so) that those produced by gfortran, which in turn are slower (by another 20% or so) than those produced by ifort.
``The Sun Studio compiler, sunf95, is free (web site: http://developers.sun.com/sunstudio/ and comes with a set of algebra libraries that can be used in place of the slow built-in libraries. It also supports OpenMP, which g95 does not. On the other hand, it is a pain to compile MPI with it. Furthermore the most recent version has a terrible bug that totally miscompiles the iotk input/output library (you'll have to compile it with reduced optimization).'' (info by Lorenzo Paulatto, March 2010).
The AMD Open64 compiler suite, openf95 (web site: http://developer.amd.com/cpu/open64/pages/default.aspx) can be freely downloaded from the AMD site. It is recognized by configure but little tested. It sort of works but it fails to pass several tests (info by Paolo Giannozzi, March 2010). "I have configured for Pathscale, then switched to the Open64 compiler by editing make.sys. "make pw" succeeded and pw.x did process my file, but with "make all" I get an internal compiler error [in CPV/wf.f90]" (info by Cezary Sliwa, April 2011).
The Intel compiler, ifort, is available for free for personal usage (http://software.intel.com/). It seem to produce the faster executables, at least on Intel CPUs, but not all versions work as expected. ifort versions < 9.1 are not recommended, due to the presence of subtle and insidious bugs. In case of trouble, update your version with the most recent patches, available via Intel Premier support (registration free of charge for Linux): http://software.intel.com/en-us/articles/intel-software-developer-support. Since each major release of ifort differs a lot from the previous one, compiled objects from different releases may be incompatible and should not be mixed.
If configure doesn't find the compiler, or if you get Error loading shared libraries at run time, you may have forgotten to execute the script that sets up the correct PATH and library path. Unless your system manager has done this for you, you should execute the appropriate script - located in the directory containing the compiler executable - in your initialization files. Consult the documentation provided by Intel.
The warning: feupdateenv is not implemented and will always fail, showing up in recent versions, can be safely ignored. Warnings on "bad preprocessing option" when compiling iotk should also be ignored.
ifort v.12: release 12.0.0 miscompiles iotk, leading to mysterious errors when reading data files. Workaround: increase the parameter BLOCKSIZE to e.g. 131072*1024 when opening files in iotk/src/iotk_files.f90 (info by Lorenzo Paulatto, Nov. 2010). Release 12.0.2 seems to work and to produce faster executables than previous versions on 64-bit CPUs (info by P. Giannozzi, March 2011).
ifort v.11: Segmentation faults were reported for the combination ifort 11.0.081, MKL 10.1.1.019, OpenMP 1.3.3. The problem disappeared with ifort 11.1.056 and MKL 10.2.2.025 (Carlo Nervi, Oct. 2009).
ifort v.10: On 64-bit AMD CPUs, at least some versions of ifort 10.1 miscompile subroutine write_rho_xml in Module/xml_io_base.f90 with -O2 optimization. Using -O1 instead solves the problem (info by Carlo Cavazzoni, March 2008).
"The intel compiler version 10.1.008 miscompiles a lot of codes (I have proof for CP2K and CPMD) and needs to be updated in any case" (info by Axel Kohlmeyer, May 2008).
ifort v.9: The latest (July 2006) 32-bit version of ifort 9.1 works. Earlier versions yielded Compiler Internal Error.
configure should recognize properly installed MKL libraries.
By default the non-threaded version of MKL is linked, unless option
configure -with-openmp is specified. In case of trouble,
refer to the following web page to find the correct way to link MKL:
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/.
MKL contains optimized FFT routines and a FFTW interface, to be separately compiled. For 64-bit Intel Core2 processors, they are slightly faster than FFTW (MKL v.10, FFTW v.3 fortran interface, reported by P. Giannozzi, November 2008).
For parallel (MPI) execution on multiprocessor (SMP) machines, set the environmental variable OMP_NUM_THREADS to 1 unless you know what you are doing. See Sec.3 for more info on this and on the difference between MPI and OpenMP parallelization.
Apart from such problems, QUANTUM ESPRESSO compiles and works on all non-buggy, properly
configured hardware and software combinations. You may have to
recompile MPI libraries: not all MPI installations contain support for
the fortran-90 compiler of your choice (or for any fortran-90 compiler
at all!). Useful step-by-step instructions for MPI compilation can be
found in the following post by Javier Antonio Montoya:
http://www.democritos.it/pipermail/pw_forum/2008April/008818.htm.
If QUANTUM ESPRESSO does not work for some reason on a PC cluster, try first if it works in serial execution. A frequent problem with parallel execution is that QUANTUM ESPRESSO does not read from standard input, due to the configuration of MPI libraries: see Sec.3.2.
If you are dissatisfied with the performances in parallel execution,
see Sec.3 and in particular Sec.10.4.
See also the following post from Axel Kohlmeyer:
http://www.democritos.it/pipermail/pw_forum/2008-April/008796.html
Newer Mac OS-X machines (10.4 and later) with Intel CPUs are supported by configure, with gcc4+g95, gfortran, and the Intel compiler ifort with MKL libraries. Parallel compilation with OpenMPI also works.
"Uninstall darwin ports, fink and developer tools. The presence of all of those at the same time generates many spooky events in the compilation procedure. I installed just the developer tools from apple, the intel fortran compiler and everything went on great" (Info by Riccardo Sabatini, Nov. 2007)
An updated version of Developer Tools (XCode 2.4.1 or 2.5), that can be downloaded from Apple, may be needed. Some tests fails with mysterious errors, that disappear if fortran BLAS are linked instead of system Atlas libraries. Use:
BLAS_LIBS_SWITCH = internal BLAS_LIBS = /path/to/espresso/BLAS/blas.a -latlas(Info by Paolo Giannozzi, jan.2008, updated April 2010)
(Instructions for 10.6.3 by Osman Baris Malcioglu, tested as of May 2010)
Summary for the hasty:
GNU: Install macports compilers, Install MPI environment, Configure QUANTUM ESPRESSO using
./configure CC=gcc-mp-4.3 CPP=cpp-mp-4.3 CXX=g++-mp-4.3 F77=g95 FC=g95
Intel: Use Version >11.1.088 Use 32 bit compilers Install MPI environment, install macports provided cpp (optional) Configure QUANTUM ESPRESSO using
./configure CC=icc CXX=icpc F77=ifort F90=ifort FC=ifort CPP=cpp-mp-4.3
Compilation with GNU compilers:
The following instructions use macports version of gnu compilers due to some issues in mixing gnu supplied fortran compilers with apple modified gnu compiler collection. For more information regarding macports please refer to: http://www.macports.org/
First install necessary compilers from macports
port install gcc43 port install g95The apple supplied MPI environment has to be overridden since there is a new set of compilers now (and Apple provided mpif90 is just an empty placeholder since Apple does not provide fortran compilers). I have used OpenMPI for this case. Recommended minimum configuration line is:
./configure CC=gcc-mp-4.3 CPP=cpp-mp-4.3 CXX=g++-mp-4.3 F77=g95 FC=g95of course, installation directory should be set accordingly if a multiple compiler environment is desired. The default installation directory of OpenMPI overwrites apple supplied MPI permanently!
./configure CC=gcc-mp-4.3 CXX=g++-mp-4.3 F77=g95 F90=g95 FC=g95 CPP=cpp-mp-4.3 --with-internal-blas --with-internal-lapack
Compilation with Intel compilers: Newer versions of Intel compiler (>11.1.067) support Mac OS X 10.6, and furthermore they are bundled with intel MKL. 32 bit binaries obtained using 11.1.088 are tested and no problems have been encountered so far. Sadly, as of 11.1.088 the 64 bit binary misbehave under some tests. Any attempt to compile 64 bit binary using <11.1.088 will result in very strange compilation errors.
Like the previous section, I would recommend installing macports compiler suite.
First, make sure that you are using the 32 bit version of the compilers, i.e.
. /opt/intel/Compiler/11.1/088/bin/ifortvars.sh ia32
. /opt/intel/Compiler/11.1/088/bin/iccvars.sh ia32will set the environment for 32 bit compilation in my case.
Then, the MPI environment has to be set up for Intel compilers similar to previous section.
The recommended configuration line for QUANTUM ESPRESSO is:
./configure CC=icc CXX=icpc F77=ifort F90=ifort FC=ifort CPP=cpp-mp-4.3MKL libraries will be detected automatically if they are in their default locations. Otherwise, mklvars32 has to be sourced before the configuration script.
Security issues: MacOs 10.6 comes with a disabled firewall. Preparing a ipfw based firewall is recommended. Open source and free GUIs such as "WaterRoof" and "NoobProof" are available that may help you in the process.
SGI Mips machines (e.g. Origin) and HP-Compaq Alpha machines are no longer supported since v.4.2.