To install the QUANTUM ESPRESSO source package using make, run the configure script. This is actually a wrapper to the true configure, located in the install/ subdirectory (configure -h for help). configure will (try to) detect compilers and libraries available on your machine, and set up things accordingly. Presently it supports all "common" computers, that is: based on Intel, AMD, ARM CPUs, running Linux, Mac OS X, MS-Windows. QUANTUM ESPRESSO is known to work on many more kinds of machines but may requires some tweaking, especially for the hardware of large HPC centers. Detailed but sometimes outdated installation instructions for specific HPC machines may be found in files install/README.sys, where sys is the machine name.
Instructions for the impatient:
cd qe-X.Y.Z/
./configure
make all
This will (try to) produce parallel (MPI) executable if a proper parallel
environment is detected, serial executables otherwise. For OpenMP executables,
specify ./configure –enable-openmp. Symlinks to executable programs
will be placed in the bin/
subdirectory. Note that both C and Fortran compilers must be in your execution
path, as specified in the PATH environment variable.
configure generates the following files:
| make.inc | compilation rules and flags (used by Makefile) |
| install/configure.msg | a report of the configuration run (not needed for compilation) |
| install/config.log | detailed log of the configuration run (useful for debugging) |
| include/configure.h | optional: info on compilation flags (to enable it, uncomment |
#define __HAVE_CONFIG_INFO
in Modules/environment.f90) |
It is convenient to use "parallel make" to speed up compilation: make -jN compiles in parallel on N processors. Note that if you interrupt make, you may run into trouble the next time you type make(for instance, if make is interrupted while unpacking and compiling an external library). If so, run make clean, or even make distclean, before running make again.
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 tricky part is to get external libraries recognized and used: see Sec.2.5 for details and hints. In most cases, you may simply edit file make.inc.
Environment variables may be set in any of these ways:
export VARIABLE=value; ./configure # sh, bash, ksh
setenv VARIABLE value; ./configure # csh, tcsh
env VARIABLE=value ./configure # any shell
./configure VARIABLE=value # any shell
As a rule: do not define environment variables for configure unless
you have a good reason to. Try configure with no options as a first step.
Some environment variables that are relevant to configure are:
| ARCH | label identifying the machine type (see below) |
| F90, CC | names of Fortran and C compilers |
| MPIF90 | name of parallel Fortran 90 compiler (using MPI) |
| CPP | source file preprocessor (defaults to $CC -E) |
| LD | linker (defaults to $MPIF90) |
| (C,F,F90,CPP,LD)FLAGS | compilation/preprocessor/loader flags |
| LIBDIRS | extra directories where to search for libraries |
For example, the following command line:
./configure MPIF90=mpif90 FFLAGS="-O2 -assume byterecl" \
CC=gcc CFLAGS=-O3 LDFLAGS=-static
instructs configure to use mpif90 as Fortran compiler
with flags -O2 -assume byterecl, gcc as C compiler with
flags -O3, and to link with flag -static.
Note that the value of FFLAGS must be quoted, because it contains
spaces. NOTA BENE: passing the complete path to compilers (e.g.,
F90=/path/to/f90xyz) may lead to obscure errors during
compilation.
If your machine type is unknown to configure, you may use the ARCH variable to suggest an architecture among supported ones. Some parallel machines using a front-end may actually need it, or else configure will correctly recognize the front-end but not the specialized compilation environment of those machines. In some cases, cross-compilation requires to specify the target machine with the –host option. This feature has not been extensively tested, but we had at least one successful report (compilation for NEC SX6 on a PC). Currently supported architectures are:
| x86_64 | Intel and AMD 64-bit running Linux |
| arm | ARM machines (with gfortran or armflang) |
| craype | Cray machines using Cray PE |
| mac686 | Apple Intel machines running Mac OS X |
| mingw32 | Cross-compilation for MS-Windows, using mingw, 32 bits |
| mingw64 | As above, 64 bits |
| cygwin | MS-Windows PCs with Cygwin |
| ppc64* | Linux PowerPC machines, 64 bits |
| ppc64-le* | as above, with IBM xlf compiler |
| ppc64-bg* | IBM BlueGene |
| ppc64-bgq* | IBM BlueGene Q |
| necsx* | NEC SX-6 and SX-8 machines |
| ia32* | Intel 32-bit machines (x86) running Linux |
| ia64* | Intel 64-bit (Itanium) running Linux |
Note: x86_64 replaces amd64 since v.4.1. Cray Unicos machines, SGI machines with MIPS architecture, HP-Compaq Alphas are no longer supported since v.4.2; PowerPC Macs are no longer supported since v.5.0; IBM machines with AIX are no longer supported since v.6.0; all architectures marked with a * are to be considered obsolescent or obsolete.
Finally, configure recognizes the following command-line options.
Not all of them are implemented for all compilers, though. Default value
is between bracket:
| –enable-parallel | compile for parallel (MPI) execution if possible (yes) |
| –enable-openmp | compile for OpenMP execution if possible (no) |
| –enable-static | produce static executables, arger but more portable (no) |
| –enable-shared | produce objects that are suitable for shared libraries (no) |
| –enable-debug | compile with debug flags (no) |
| –enable-pedantic | compile with gfortran pedantic flags on (no) |
| –enable-signals | enable signal trapping (no) |
| –enable-exit-status | enable returning exit status (no) |
| –with-fox | Use official FoX library instead of built-in replacement (default:no) |
| –with-scalapack | (yes|no|intel) Use scalapack if available. |
| Set to intel to use Intel MPI and BLACS (default: use OpenMPI) | |
| –with-elpa-include | Specify full path of ELPA include and modules headers (no) |
| –with-elpa-lib | Specify full path of the ELPA library (no) |
| –with-elpa-version | Specify ELPA API version: 2015 for ELPA releases 2015.x |
| and 2016.05; 2016 for ELPA releases 2016.11, 2017.x and | |
| 2018.05; 2018 for ELPA releases 2018.11 and beyond (2018) | |
| –with-hdf5 | (no | yes | <path>) |
| Compile HDF5 support (no). If ``yes'', configure assumes a | |
| valid v. > = 1.8.16 HDF5 installation with h5cc and h5fc in the | |
| default executable search path. If <path> is specified, it must be the | |
| root folder of a standalone hdf5 installation. | |
| –with-hdf5-libs | Specify the link options and libraries needed to link HDF5, if configure |
| fails to detect them. These options are usually composed by many | |
| substrings and must be enclosed into quotes. | |
| –with-hdf5-include | Specify full path the HDF5 include folder containing module and |
| headers files. Use it if configure fails to find the include folder. | |
| –with-libxc | Enable support for the libxc library (no) |
| –with-libxc-prefix | directory where libxc is installed |
| –with-libxc-include | directory where libxc Fortran headers reside |
The following configure options are available:
| –with-cuda=value | enable compilation of GPU-accelerated subroutines. |
| value should point the path where the CUDA toolkit | |
| is installed, e.g. $NVHPC_CUDA_HOME | |
| –with-cuda-cc=value | sets the compute capabilities for the compilation |
| of the accelerated subroutines. | |
| value must be consistent with the hardware and the | |
| NVidia driver installed on the workstation or on the | |
| compute nodes of the HPC facility (default: 35) | |
| –with-cuda-runtime=value | (optional) sets the version of the CUDA toolkit used |
| for the compilation of the accelerated code. | |
| value must be consistent with the | |
| CUDA Toolkit installed on the workstation | |
| or available on the compute nodes of the HPC facility. | |
| –with-cuda-mpi=value | yes enables the usage of CUDA-aware MPI library. |
| Beware: if you have no fast inter-GPU communications, e.g., | |
| NVlink or Infiniband RDMA, you may get a crash at run time. | |
| Important for optimal parallel performances (default: no). | |
| –enable-nvtx=value | enable NVTX profiling (for developers, default: no). |
To modify or extend configure (advanced users only!), see the Wiki pages on GitLab: https://gitlab.com/QEF/q-e/-/wikis.
Even if configure works, you may need to tweak the make.inc file. It is very simple, but please note that a) you must know what you are doing, and b) if you change any settings (e.g. preprocessing, compilation flags) 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. Running configure again cleans objects and executables, unless you use option –save.