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How to build and run miniQMC
- CMake 3.6 and above.
- C++ compiler with C++11 support. MPI wrapper is optional.
- BLAS/LAPACK, numerical library, use platform-optimized libraries.
cd build
cmake -DCMAKE_CXX_COMPILER=mpicxx ..
make -j 8
CMake provides a number of optional variables that can be set to control the build and configure steps. When passed to CMake, these variables will take precident over the enviornmental and default variables. To set them add -D FLAG=VALUE to the configure line between the cmake command and the path to the source directory.
- General build options
CMAKE_CXX_COMPILER Set the C++ compiler
CMAKE_BUILD_TYPE A variable which controls the type of build (defaults to Release).
Possible values are:
None (Do not set debug/optmize flags, use CMAKE_C_FLAGS or CMAKE_CXX_FLAGS)
Debug (create a debug build)
Release (create a release/optimized build)
RelWithDebInfo (create a release/optimized build with debug info)
MinSizeRel (create an executable optimized for size)
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
For the moment, XL is identified as Clang by CMake, adding -DCMAKE_CXX_COMPILER_ID='XL' to cmake works around the issue.
- Key QMC build options
QMC_MPI Build with MPI (1:yes, default 0:no))
QMC_COMPLEX Build the complex (general twist/k-point) version (1:yes, default 0:no)
QMC_MIXED_PRECISION Build the mixed precision (mixing double/float) version (1:yes, default 0:no).
Use float and double for base and full precision.
Executables are created in ./bin folder. There are a few of them
check_determinant # checks the determinant part of the wavefunction
check_wfc # checks Jastrow components of the wave function
check_spo # checks single particle orbitals including 3D-cubic splines.
miniqmc # runs a fake DMC and report the time spent in each component.
It is recommended to run all the check_XXX routines. They report either "All checking pass!" or a failure message indicating where the failure is.
All the executables can run without any arguments and input files, namely default setting. If more controls is needed, query by -h option to print out available options.
miniQMC is designed to exercise the simulation of any problem size. This is realized by tiling the reference 32 atom cell NiO via -g option accessible on every executable.
| -g argument | number of atoms | number of electrons |
|---|---|---|
| "1 1 1" | 32 | 384 |
| "2 1 1" | 64 | 768 |
| "2 2 1" | 128 | 1536 |
| "2 2 2" | 256 | 3072 |
| "4 2 2" | 512 | 6144 |
| "4 4 2" | 1024 | 12288 |
This is an example how miniqmc reports. The default setting is a fake DMC run mimicing the NiO 32 atom cell simulation.
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Stack timer profile
Timer Inclusive_time Exclusive_time Calls Time_per_call
Total 1.6640 0.0131 1 1.663990021
Diffusion 1.0446 0.0158 100 0.010445936
Current Gradient 0.0054 0.0036 38400 0.000000140
Jastrow 0.0017 0.0017 38400 0.000000045
Distance Tables 0.3296 0.3296 95899 0.000003437
New Gradient 0.6151 0.0069 38395 0.000016021
Jastrow 0.0973 0.0973 38395 0.000002534
Single-Particle Orbitals 0.5110 0.5110 38395 0.000013308
Update 0.0785 0.0785 18999 0.000004133
Wavefuntion GL 0.0002 0.0002 100 0.000002389
Pseudopotential 0.6063 0.0098 100 0.006063325
Distance Tables 0.2907 0.2907 74484 0.000003902
Value 0.3059 0.0116 74484 0.000004107
Jastrow 0.1221 0.1221 74484 0.000001640
Single-Particle Orbitals 0.1722 0.1722 74484 0.000002312