mirror of https://github.com/QMCPACK/qmcpack.git
environment variable
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# Usage: ctest -s script,build
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# build = debug / optimized / valgrind / coverage
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# Note: this test will use use the number of processors defined in the variable N_PROCS,
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# the environmental variables
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# the environment variables
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# N_PROCS, or the number of processors available (if not specified)
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# N_PROCS_BUILD, or N_PROCS (if not specified)
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# N_CONCURRENT_TESTS, or N_PROCS (if not specified)
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14
README.md
14
README.md
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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
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can be specified either through specific environmental or CMake
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can be specified either through specific environment or CMake
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variables. When the libraries are installed in standard locations,
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e.g., /usr, /usr/local, there is no need to set environmental or cmake
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e.g., /usr, /usr/local, there is no need to set environment or cmake
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variables for the packages.
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See the manual in manual/qmcpack_manual.pdf for build examples on Linux, Mac OS X etc.
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## Set the environment
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A number of environmental variables affect the build. In particular
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A number of environment variables affect the build. In particular
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they can control the default paths for libraries, the default
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compilers, etc. The list of environmental variables is given below:
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compilers, etc. The list of environment variables is given below:
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| Environment variable | Description |
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|----------------------|-------------|
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## CMake options
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In addition to reading the environmental variables, CMake provides a
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In addition to reading the environment variables, CMake provides a
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number of optional variables that can be set to control the build and
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configure steps. When passed to CMake, these variables will take
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precident over the environmental and default variables. To set them
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precident over the environment and default variables. To set them
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add -D FLAG=VALUE to the configure line between the cmake command and
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the path to the source directory.
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It is recommended to create a helper script that contains the
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configure line for CMake. This is particularly useful when using
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environmental variables, packages are installed in custom locations,
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environment variables, packages are installed in custom locations,
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or the configure line may be long or complex. In this case it is
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recommended to add "rm -rf CMake*" before the configure line to remove
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existing CMake configure files to ensure a fresh configure each time
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@ -130,9 +130,9 @@ Previously QMCPACK made extensive use of toolchains, but the build system
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has since been updated to eliminate the use of toolchain files for
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most cases. The build system is verified to work with GNU, Intel, and IBM XLC
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compilers. Specific compile options can be specified either through
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specific environmental or CMake variables. When the libraries are
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specific environment or CMake variables. When the libraries are
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installed in standard locations, e.g., /usr, /usr/local, there is no
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need to set environmental or cmake variables for the packages.
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need to set environment or cmake variables for the packages.
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\subsection{Quick build instructions (try first)}
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\label{sec:cmakequick}
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\subsection{Environment variables}
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\label{sec:envvar}
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A number of environmental variables affect the build. In particular
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A number of environment variables affect the build. In particular
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they can control the default paths for libraries, the default
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compilers, etc. The list of environmental variables is given below:
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compilers, etc. The list of environment variables is given below:
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\verbatimfont{\footnotesize}%
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\begin{verbatim}
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CXX C++ compiler
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\subsection{Configuration options}
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\label{sec:cmakeoptions}
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In addition to reading the environmental variables, CMake provides a
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In addition to reading the environment variables, CMake provides a
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number of optional variables that can be set to control the build and
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configure steps. When passed to CMake, these variables will take
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precedent over the environmental and default variables. To set them
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precedent over the environment and default variables. To set them
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add -D FLAG=VALUE to the configure line between the cmake command and
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the path to the source directory.
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\subsection{Build scripts}
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It is recommended to create a helper script that contains the
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configure line for CMake. This is particularly useful when avoiding
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environmental variables, packages are installed in custom locations,
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environment variables, packages are installed in custom locations,
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or if the configure line is long or complex. In this case it is also
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recommended to add "rm -rf CMake*" before the configure line to remove
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existing CMake configure files to ensure a fresh configure each time
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@ -65,7 +65,7 @@ ranks as the number of GPUs per node in order to let each MPI rank take one GPU.
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Modern processors integrate multiple identical cores even with hardware threads
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on a single die to increase the total performance and maintain a reasonable
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power draw. QMCPACK takes advantage of all that compute capability on a
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processor by using threads via OpenMP programming model as well as threaded linear algebra libraries. By default, QMCPACK is always built with OpenMP enabled. When launching calculations, users should instruct QMCPACK to create the right number of threads per MPI rank by specifying environmental variable OMP\_NUM\_THREADS. Even in the GPU accelerated version, using threads significantly reduces the time spent on the calculations performed by the CPU.
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processor by using threads via OpenMP programming model as well as threaded linear algebra libraries. By default, QMCPACK is always built with OpenMP enabled. When launching calculations, users should instruct QMCPACK to create the right number of threads per MPI rank by specifying environment variable OMP\_NUM\_THREADS. Even in the GPU accelerated version, using threads significantly reduces the time spent on the calculations performed by the CPU.
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\subsubsection{Performance consideration}
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\label{sec:cpu:performance}
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