2017-06-20 01:46:45 +08:00
|
|
|
# Getting and building QMCPACK
|
|
|
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|
2019-07-03 04:25:11 +08:00
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|
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Obtain the latest release from https://github.com/QMCPACK/qmcpack/releases or clone the development source from
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|
https://github.com/QMCPACK/qmcpack.
|
2017-06-20 01:46:45 +08:00
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|
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# Prerequisites
|
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|
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|
2019-07-03 04:25:11 +08:00
|
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* C++ 14 and C99 capable compilers.
|
2017-06-20 01:46:45 +08:00
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* CMake, build utility, http://www.cmake.org
|
2019-07-03 04:25:11 +08:00
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* BLAS/LAPACK, numerical library. Use platform-optimized libraries.
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|
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* LibXml2, XML parser, http://xmlsoft.org/
|
2017-06-20 01:46:45 +08:00
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* HDF5, portable I/O library, http://www.hdfgroup.org/HDF5/
|
2019-07-03 04:25:11 +08:00
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|
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* BOOST, peer-reviewed portable C++ source libraries, http://www.boost.org
|
2017-06-20 01:46:45 +08:00
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|
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* FFTW, FFT library, http://www.fftw.org/
|
2019-07-03 04:25:11 +08:00
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|
|
* MPI, parallel library. Optional, but a near requirement for production calculations.
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We aim to support open source compilers and libraries released within two years of each QMCPACK release. Use of software versions over
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|
|
two years old may work but is discouraged and untested. Proprietary compilers (Intel, PGI) are generally supported over the same
|
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|
|
period but may require use of an exact version. We also aim to support the standard software environments on Summit at OLCF, Theta
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|
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at ALCF, and Cori at NERSC. Use of the most recently released compilers and library versions is particularly encouraged for highest
|
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|
|
performance and easiest configuration.
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Nightly testing currently includes the following software versions on x86:
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* Compilers
|
2019-10-15 01:49:47 +08:00
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* GCC 9.2.0, 7.2.0
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* Clang/LLVM 9.0.0, 5.0.1
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|
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* Intel 2019.5, 2018.5 configured to use C++ library from GCC 7.4.0
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* PGI 19.4 configured to use C++ library from GCC 8.3.0
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* Boost 1.70.0, 1.65.1
|
2019-07-03 04:25:11 +08:00
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* HDF5 1.10.5, 1.8.19
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|
|
* FFTW 3.3.8, 3.3.4
|
2019-10-15 01:49:47 +08:00
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|
* CMake 3.15.4, 3.8.2
|
2019-07-03 04:25:11 +08:00
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* MPI
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* OpenMPI 4.0.1, 2.1.1
|
2019-10-15 01:49:47 +08:00
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|
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* Intel MPI 2019.5, 2018.5
|
2019-09-11 03:26:28 +08:00
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|
|
* CUDA 10.1.243
|
2017-06-20 01:46:45 +08:00
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|
2017-06-20 01:51:40 +08:00
|
|
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# Building with CMake
|
2017-06-20 01:46:45 +08:00
|
|
|
|
2019-07-03 04:25:11 +08:00
|
|
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The build system for QMCPACK is based on CMake. It will auto-configure
|
2017-06-20 01:46:45 +08:00
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|
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based on the detected compilers and libraries. Previously QMCPACK made
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|
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extensive use of toolchains, but the system has since been updated to
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eliminate the use of toolchain files for most cases. The build
|
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|
|
system works with GNU, Intel, and IBM XLC compilers. Specific compile options
|
2018-10-11 12:15:37 +08:00
|
|
|
can be specified either through specific environment or CMake
|
2017-06-20 01:46:45 +08:00
|
|
|
variables. When the libraries are installed in standard locations,
|
2019-07-03 04:25:11 +08:00
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|
e.g., /usr, /usr/local, there is no need to set environment or CMake
|
2017-06-20 01:46:45 +08:00
|
|
|
variables for the packages.
|
2017-11-17 22:54:59 +08:00
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|
2018-10-25 23:09:29 +08:00
|
|
|
See the manuals linked at https://www.qmcpack.org/documentation or buildable via
|
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|
|
manual/build_manual.sh for build examples on Linux, Mac OS X etc.
|
2017-06-20 01:46:45 +08:00
|
|
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|
|
|
|
## Quick build
|
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|
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|
If you are feeling lucky and are on a standard UNIX-like system such
|
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|
|
as a Linux workstation:
|
2017-11-17 22:54:59 +08:00
|
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|
|
2017-06-20 01:46:45 +08:00
|
|
|
* Safest quick build option is to specify the C and C++ compilers
|
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|
|
through their MPI wrappers. Here we use Intel MPI and Intel
|
2019-07-03 04:25:11 +08:00
|
|
|
compilers. Move to the build directory, run CMake and make
|
2017-11-17 22:54:59 +08:00
|
|
|
```
|
2017-06-20 01:46:45 +08:00
|
|
|
cd build
|
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|
|
cmake -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc ..
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|
|
make -j 8
|
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 01:46:45 +08:00
|
|
|
* Substitute mpicc and mpicxx or other wrapped compiler names to suit
|
|
|
|
your system. e.g. With OpenMPI use
|
2017-11-17 22:54:59 +08:00
|
|
|
```
|
2017-06-20 01:46:45 +08:00
|
|
|
cd build
|
|
|
|
cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx ..
|
|
|
|
make -j 8
|
|
|
|
```
|
|
|
|
|
|
|
|
* If you are feeling particularly lucky, you can skip the compiler
|
|
|
|
specification:
|
|
|
|
```
|
|
|
|
cd build
|
|
|
|
cmake ..
|
|
|
|
make -j 8
|
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 01:46:45 +08:00
|
|
|
The complexities of modern computer hardware and software systems are
|
2019-07-03 04:25:11 +08:00
|
|
|
such that you should check that the auto-configuration system has made
|
2017-06-20 01:46:45 +08:00
|
|
|
good choices and picked optimized libraries and compiler settings
|
|
|
|
before doing significant production. i.e. Check the details below.
|
|
|
|
|
|
|
|
## Set the environment
|
|
|
|
|
2018-10-11 12:15:37 +08:00
|
|
|
A number of environment variables affect the build. In particular
|
2017-06-20 01:46:45 +08:00
|
|
|
they can control the default paths for libraries, the default
|
2018-10-11 12:15:37 +08:00
|
|
|
compilers, etc. The list of environment variables is given below:
|
2017-06-20 01:46:45 +08:00
|
|
|
|
2017-06-20 01:51:40 +08:00
|
|
|
| Environment variable | Description |
|
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|
|
|----------------------|-------------|
|
|
|
|
| CXX | C++ compiler |
|
|
|
|
| CC | C Compiler |
|
2018-07-19 21:35:42 +08:00
|
|
|
| MKL_ROOT | Path for MKL |
|
2017-06-20 01:51:40 +08:00
|
|
|
| HDF5_ROOT | Path for HDF5 |
|
|
|
|
| BOOST_ROOT | Path for Boost |
|
|
|
|
| FFTW_HOME | Path for FFTW |
|
2017-06-20 01:46:45 +08:00
|
|
|
|
|
|
|
## CMake options
|
|
|
|
|
2018-10-11 12:15:37 +08:00
|
|
|
In addition to reading the environment variables, CMake provides a
|
2017-06-20 01:46:45 +08:00
|
|
|
number of optional variables that can be set to control the build and
|
|
|
|
configure steps. When passed to CMake, these variables will take
|
2019-07-03 04:25:11 +08:00
|
|
|
precedent over the environment and default variables. To set them
|
|
|
|
add -D FLAG=VALUE to the configure line between the CMake command and
|
2017-06-20 01:46:45 +08:00
|
|
|
the path to the source directory.
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 01:57:56 +08:00
|
|
|
* General build options
|
|
|
|
|
2017-06-20 02:02:55 +08:00
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
CMAKE_C_COMPILER Set the C compiler
|
2017-06-20 02:02:55 +08:00
|
|
|
CMAKE_CXX_COMPILER Set the C++ compiler
|
2017-11-17 22:54:59 +08:00
|
|
|
CMAKE_BUILD_TYPE A variable which controls the type of build (defaults to Release).
|
|
|
|
Possible values are:
|
2017-06-20 02:02:55 +08:00
|
|
|
None (Do not set debug/optmize flags, use CMAKE_C_FLAGS or CMAKE_CXX_FLAGS)
|
|
|
|
Debug (create a debug build)
|
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|
|
Release (create a release/optimized build)
|
|
|
|
RelWithDebInfo (create a release/optimized build with debug info)
|
|
|
|
MinSizeRel (create an executable optimized for size)
|
2017-11-17 22:54:59 +08:00
|
|
|
CMAKE_C_FLAGS Set the C flags. Note: to prevent default debug/release flags
|
|
|
|
from being used, set the CMAKE_BUILD_TYPE=None
|
2017-06-20 02:02:55 +08:00
|
|
|
Also supported: CMAKE_C_FLAGS_DEBUG, CMAKE_C_FLAGS_RELEASE,
|
2017-11-17 22:54:59 +08:00
|
|
|
CMAKE_C_FLAGS_RELWITHDEBINFO
|
2017-06-20 02:02:55 +08:00
|
|
|
CMAKE_CXX_FLAGS Set the C++ flags. Note: to prevent default debug/release flags
|
|
|
|
from being used, set the CMAKE_BUILD_TYPE=None
|
|
|
|
Also supported: CMAKE_CXX_FLAGS_DEBUG, CMAKE_CXX_FLAGS_RELEASE,
|
|
|
|
CMAKE_CXX_FLAGS_RELWITHDEBINFO
|
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 02:04:33 +08:00
|
|
|
* Key QMC build options
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 02:02:55 +08:00
|
|
|
```
|
2017-06-20 01:46:45 +08:00
|
|
|
QMC_CUDA Enable CUDA and GPU acceleration (1:yes, 0:no)
|
|
|
|
QMC_COMPLEX Build the complex (general twist/k-point) version (1:yes, 0:no)
|
2018-04-07 05:06:04 +08:00
|
|
|
QMC_MIXED_PRECISION Build the mixed precision (mixing double/float) version
|
|
|
|
(1:yes (GPU default), 0:no (CPU default)).
|
|
|
|
The CPU support is experimental.
|
|
|
|
Use float and double for base and full precision.
|
|
|
|
The GPU support is quite mature.
|
|
|
|
Use always double for host side base and full precision
|
|
|
|
and use float and double for CUDA base and full precision.
|
|
|
|
ENABLE_TIMERS Enable fine-grained timers (1:yes, 0:no (default)).
|
|
|
|
Timers are off by default to avoid potential slowdown in small
|
|
|
|
systems. For large systems (100+ electrons) there is no risk.
|
2019-09-12 07:47:57 +08:00
|
|
|
ENABLE_SOA Enable CPU optimization based on Structure-
|
|
|
|
of-Array (SoA) datatypes (1:yes (default), 0:no). ```
|
2018-04-07 05:08:23 +08:00
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 02:04:33 +08:00
|
|
|
* Additional QMC options
|
2017-11-17 22:54:59 +08:00
|
|
|
|
|
|
|
```
|
2019-07-15 23:27:22 +08:00
|
|
|
QE_BIN Location of Quantum Espresso binaries including pw2qmcpack.x
|
|
|
|
QMC_DATA Specify data directory for QMCPACK performance and integration tests
|
2017-06-20 01:46:45 +08:00
|
|
|
QMC_INCLUDE Add extra include paths
|
|
|
|
QMC_EXTRA_LIBS Add extra link libraries
|
|
|
|
QMC_BUILD_STATIC Add -static flags to build
|
2019-07-15 23:27:22 +08:00
|
|
|
QMC_SYMLINK_TEST_FILES Set to zero to require test files to be copied. Avoids space
|
|
|
|
saving default use of symbolic links for test files. Useful
|
|
|
|
if the build is on a separate filesystem from the source, as
|
|
|
|
required on some HPC systems.
|
|
|
|
QMC_VERBOSE_CONFIGURATION Print additional information during cmake configuration
|
|
|
|
including details of which tests are enabled.
|
2017-06-20 02:02:55 +08:00
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2018-04-07 05:06:04 +08:00
|
|
|
* libxml2 related
|
2017-11-17 22:54:59 +08:00
|
|
|
|
|
|
|
```
|
2019-07-02 07:18:58 +08:00
|
|
|
LIBXML2_INCLUDE_DIR Include directory for libxml2
|
2019-07-02 07:47:46 +08:00
|
|
|
LIBXML2_LIBRARY Libxml2 library
|
2017-06-20 02:02:55 +08:00
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2018-04-07 05:06:04 +08:00
|
|
|
* HDF5 related
|
2017-06-20 02:02:55 +08:00
|
|
|
```
|
2019-12-07 07:15:11 +08:00
|
|
|
HDF5_PREFER_PARALLEL 1(default for MPI build)/0, enables/disable parallel HDF5 library searching.
|
|
|
|
ENABLE_PHDF5 1(default for parallel HDF5 library)/0, enables/disable parallel collective I/O.
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2018-04-07 05:06:04 +08:00
|
|
|
```
|
2017-06-20 01:46:45 +08:00
|
|
|
|
2018-04-07 05:06:04 +08:00
|
|
|
* FFTW related
|
2017-06-20 01:46:45 +08:00
|
|
|
```
|
2018-04-07 05:06:04 +08:00
|
|
|
FFTW_INCLUDE_DIRS Specify include directories for FFTW
|
|
|
|
FFTW_LIBRARY_DIRS Specify library directories for FFTW
|
2017-06-20 01:46:45 +08:00
|
|
|
```
|
|
|
|
|
|
|
|
## Example configure and build
|
|
|
|
|
2018-04-07 05:06:04 +08:00
|
|
|
In the build directory, run cmake with appropriate options, then
|
|
|
|
make.
|
|
|
|
|
|
|
|
* Using Intel compilers and their MPI wrappers. Assumes HDF5 and
|
|
|
|
libxml2 will be automatically detected.
|
|
|
|
|
2017-06-20 01:46:45 +08:00
|
|
|
```
|
|
|
|
cd build
|
2018-04-07 05:06:04 +08:00
|
|
|
cmake -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc ..
|
2017-06-20 01:46:45 +08:00
|
|
|
make -j 8
|
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 01:46:45 +08:00
|
|
|
## Special notes
|
|
|
|
|
|
|
|
It is recommended to create a helper script that contains the
|
2018-04-07 05:06:04 +08:00
|
|
|
configure line for CMake. This is particularly useful when using
|
2018-10-11 12:15:37 +08:00
|
|
|
environment variables, packages are installed in custom locations,
|
2017-06-20 01:46:45 +08:00
|
|
|
or the configure line may be long or complex. In this case it is
|
|
|
|
recommended to add "rm -rf CMake*" before the configure line to remove
|
|
|
|
existing CMake configure files to ensure a fresh configure each time
|
|
|
|
that the script is called. and example script build.sh is given
|
|
|
|
below:
|
|
|
|
```
|
|
|
|
export CXX=mpic++
|
|
|
|
export CC=mpicc
|
|
|
|
export ACML_HOME=/opt/acml-5.3.1/gfortran64
|
|
|
|
export HDF5_ROOT=/opt/hdf5
|
|
|
|
export BOOST_ROOT=/opt/boost
|
|
|
|
|
|
|
|
rm -rf CMake*
|
|
|
|
|
|
|
|
cmake \
|
|
|
|
-D CMAKE_BUILD_TYPE=Debug \
|
2019-07-03 04:25:11 +08:00
|
|
|
-D LIBXML2_INCLUDE_DIR=/usr/include/libxml2 \
|
|
|
|
-D LIBXML2_LIBRARY=/usr/lib/x86_64-linux-gnu/libxml2.so \
|
2017-06-20 01:46:45 +08:00
|
|
|
-D FFTW_INCLUDE_DIRS=/usr/include \
|
|
|
|
-D FFTW_LIBRARY_DIRS=/usr/lib/x86_64-linux-gnu \
|
|
|
|
-D QMC_EXTRA_LIBS="-ldl ${ACML_HOME}/lib/libacml.a -lgfortran" \
|
|
|
|
-D QMC_DATA=/projects/QMCPACK/qmc-data \
|
|
|
|
..
|
|
|
|
```
|
|
|
|
|
|
|
|
## Additional examples:
|
|
|
|
|
|
|
|
Set compile flags manually:
|
|
|
|
```
|
|
|
|
cmake \
|
|
|
|
-D CMAKE_BUILD_TYPE=None \
|
|
|
|
-D CMAKE_C_COMPILER=mpicc \
|
|
|
|
-D CMAKE_CXX_COMPILER=mpic++ \
|
|
|
|
-D CMAKE_C_FLAGS=" -O3 -fopenmp -malign-double -fomit-frame-pointer -finline-limit=1000 -fstrict-aliasing -funroll-all-loops -Wno-deprecated -march=native -mtune=native" \
|
|
|
|
-D CMAKE_CXX_FLAGS="-O3 -fopenmp -malign-double -fomit-frame-pointer -finline-limit=1000 -fstrict-aliasing -funroll-all-loops -Wno-deprecated -march=native -mtune=native" \
|
|
|
|
..
|
|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2017-06-20 01:46:45 +08:00
|
|
|
Add extra include directories:
|
2017-11-17 22:54:59 +08:00
|
|
|
```
|
2017-06-20 01:46:45 +08:00
|
|
|
cmake \
|
|
|
|
-D CMAKE_BUILD_TYPE=Release \
|
|
|
|
-D CMAKE_C_COMPILER=mpicc \
|
|
|
|
-D CMAKE_CXX_COMPILER=mpic++ \
|
|
|
|
-D QMC_INCLUDE="~/path1;~/path2" \
|
|
|
|
..
|
|
|
|
```
|
|
|
|
|
|
|
|
# Testing and validation of QMCPACK
|
|
|
|
|
2018-11-08 05:38:39 +08:00
|
|
|
Before using QMCPACK we highly encourage tests to be run.
|
|
|
|
QMCPACK includes extensive validation tests to ensure the correctness of the
|
|
|
|
code, compilers, tools, and runtime. The tests should ideally be run
|
|
|
|
each compilation, and certainly before any research use. The tests include
|
|
|
|
checks of the output against known mean-field, quantum chemistry, and
|
|
|
|
other QMC results.
|
|
|
|
|
|
|
|
While some tests are fully deterministic, due to QMCPACK's stochastic
|
|
|
|
nature some tests are statistical and can occasionally fail. We employ
|
|
|
|
a range of test names and labeling to differentiate between these, as
|
|
|
|
well as developmental tests that are known to fail. In particular,
|
|
|
|
"deterministic" tests include this in their ctest test name, while
|
|
|
|
tests known to be unstable (stochastically or otherwise) are labeled
|
|
|
|
unstable using ctest labels.
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|
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For more informaton, consult http://www.qmcpack.org and the manual.
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|
|
|
The tests currently use up to 16 cores in various combinations of MPI
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|
|
|
tasks and OpenMP threads. Current status for many systems can be
|
|
|
|
checked at https://cdash.qmcpack.org
|
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|
|
|
|
|
|
|
Note that due to the small electron and walker counts used in the
|
|
|
|
tests, they should not be used for any performance measurements. These
|
|
|
|
should be made on problem sizes that are representative of actual
|
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|
|
|
research calculations. As described in the manual, performance tests
|
|
|
|
are provided to aid in monitoring performance.
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|
|
|
|
2019-03-27 05:26:29 +08:00
|
|
|
## Run the unit tests
|
|
|
|
|
|
|
|
From the build directory, invoke ctest specifying only the unit tests
|
|
|
|
```
|
|
|
|
ctest -R unit
|
|
|
|
```
|
|
|
|
All of these tests should pass.
|
|
|
|
|
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|
|
|
## Run the deterministic tests
|
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|
|
|
|
2018-11-08 05:38:39 +08:00
|
|
|
From the build directory, invoke ctest specifying only tests
|
|
|
|
that are deterministic and known to be reliable.
|
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|
|
|
```
|
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|
|
|
ctest -R deterministic -LE unstable
|
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|
|
|
```
|
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|
|
|
|
2018-11-08 05:38:39 +08:00
|
|
|
These tests currently take a few seconds to run, and include all the
|
|
|
|
unit tests. All tests should pass. Failing tests likely indicate a
|
|
|
|
significant problem that should be solved before using QMCPACK
|
|
|
|
further. This ctest invocation can be used as part of an automated
|
|
|
|
installation verification process.
|
|
|
|
|
|
|
|
## Run the short (quick) tests
|
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|
|
|
|
2018-11-08 05:38:39 +08:00
|
|
|
From the build directory, invoke ctest specifying only tests
|
|
|
|
including "short" to run that are known to be stable.
|
2017-06-20 01:46:45 +08:00
|
|
|
```
|
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|
|
|
ctest -R short -LE unstable
|
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|
|
|
```
|
2017-11-17 22:54:59 +08:00
|
|
|
|
2018-11-08 05:38:39 +08:00
|
|
|
These tests currently take up to around one hour. On average, all
|
|
|
|
tests should pass at a three sigma level of reliability. Any
|
|
|
|
initially failing test should pass when rerun.
|
2017-06-20 01:46:45 +08:00
|
|
|
|
|
|
|
## Run individual tests
|
|
|
|
|
|
|
|
Individual tests can be run by specifying their name
|
|
|
|
```
|
|
|
|
ctest -R name-of-test-to-run
|
|
|
|
```
|
|
|
|
|
|
|
|
# Documentation and support
|
|
|
|
|
|
|
|
For more informaton, consult QMCPACK pages at http://www.qmcpack.org,
|
2018-03-24 03:19:52 +08:00
|
|
|
the manual PDF at https://docs.qmcpack.org/qmcpack_manual.pdf,
|
|
|
|
or its sources in the manual directory.
|
2017-06-20 01:46:45 +08:00
|
|
|
|
|
|
|
If you have trouble using or building QMCPACK, or have questions about
|
2018-03-24 03:19:52 +08:00
|
|
|
its use, please post to the [Google QMCPACK group](https://groups.google.com/forum/#!forum/qmcpack) or contact a developer.
|
2018-03-24 01:39:43 +08:00
|
|
|
|
|
|
|
# Contributing
|
|
|
|
|
|
|
|
Contributions of any size are very welcome. Guidance for contributing
|
|
|
|
to QMCPACK is included in Chapter 1 of the manual
|
|
|
|
https://docs.qmcpack.org/qmcpack_manual.pdf . We use a git flow model
|
|
|
|
including pull request reviews. A continuous integration system runs
|
|
|
|
on pull requests. See https://github.com/QMCPACK/qmcpack/wiki for
|
|
|
|
details. For an extensive contribution, it can be helpful to discuss
|
2018-03-24 03:19:52 +08:00
|
|
|
on the [Google QMCPACK group](https://groups.google.com/forum/#!forum/qmcpack), to create a GitHub issue, or to talk
|
2018-03-24 01:39:43 +08:00
|
|
|
directly with a developer.
|
|
|
|
|
|
|
|
Contributions are made under the same UIUC/NCSA open source license
|
|
|
|
that covers QMCPACK. Please contact us if this is problematic.
|