Differences between revisions 31 and 43 (spanning 12 versions)

Installation

Contents

Installation

System requirements

In principle, BDF supports all Unix-like platforms. However, we strongly propose you to use BDF at Linux platform together Intel Fortran and C compiler because BDF package is developed and thoroughly tested on such platforms. System requirements of BDF is summarized as following lines:

 OS: Linux, Mac, FreeBSD, Unix
 Compiler: Fortran 90 compiler such as Intel, gfortran, g95
 Support softwares: Python, make
 Parallel environments: MPI

Configure and compile BDF package

Several steps are needed to install BDF package.

1. Set fortran and C compiler.

If you use bash shell, you can set fortran and c compiler:

$export FC=ifort
$export CC=gcc
$export CXX=g++

Tips: If you ignored this step, the configure script will pick up the gfortran and gcc compiler as default.

2. Set blas and lapack library. The external Blas and Lapack library is needed for compling BDF. In addition, C language Blas and Lapack are required. It is easer to use Intel MKL. You only need set "MATHLIB" and "MATHINCLUDE" as

$export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
$export MATHINCLUDE="-I/opt/intel/mkl/include"

However, you may choose to use Blas and Lapack from netlib. You may download lapack library from http://www.netlib.org/lapack/lapack-3.6.0.tgz. Do not forget also compile "lapacke" and "cblas", which is a C interface for lapack and blas library.

Then, you need set "MATHLIB" and "MATHINCLUDE"

$export MATHLIB="-L/Users/aaa/mathlib/lapack -llapack64 -lblas64"
$export MATHINCLUDE="-I/Users/aaa/lapack-3.6.0/lapacke/include -I/Users/aaa/lapack-3.6.0/cblas/include"

3.(optional)Set processor specific compiling flag. If you need to speed up the program, you can turn on specific compiling flag in config/simd.mh for example, you can turn on core-avx2 with intel compiler on intel CPU with Haswell microarchitecture or later on.

SIMDFLAGS := -march=core-avx2

CFLAGS :=$(SIMDFLAGS) $(CFLAGS)
CXXFLAGS :=$(SIMDFLAGS) $(CXXFLAGS)
F77FLAGS :=$(SIMDFLAGS) $(F77FLAGS)
F90FLAGS :=$(SIMDFLAGS) $(F90FLAGS)

4. Configure BDF package.

After setting compiler and mathematic library. You can configure BDF by command configure in BDF root directory.

$./configure

Configure support several parameters.

 --enable-debug=yes[no]     Compile BDF in debug mode.
 --enable-i8=yes[no]            Compile BDF with 64 bit integrals.
 --enable-openmp=yes[no]  Compile BDF with OpenMP supporting.
 --enable-mpi=yes[no]         Compile BDF with MPI supporting.
 --enable-parallel=yes[no]   Compiler BDF with MPI and OpenMP support.
 --enable-mkl=yes[no]   Compiler BDF withIntel MKL support.

5. Compile BDF package.

 $make

Compile parallel bdf

Some of BDF modules support parallel calculation. You can compiler BDF as parallel mode. At present, we support MPI and OpenMP.

1. MPI and OpenMP hybrid.

 $./configure  --enable-parallel=yes

2. Only MPI.

 $./configure  --enable-mpi=yes

3. Only OpenMP.

 $./configure  --enable-openmp=yes

Examples of some typical installations

1. A 64bit machine with intel compiler and MKL library.

  export FC=ifort
  export CC=gcc
  export CXX=g++
  export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
  export MATHINLCUDE="-I/opt/intel/mkl/include"
  ./configure --enable-i8=yes --enable-openmp=yes --enable-mkl=yes
  make

2. A Mac laptop with gfortran, gcc and user compiled lapack and blas library

  $export FC=gfortran 
  $export CC=gcc 
  $export CXX=g++
  $export MATHILIB="-L/Users/mike/mathlib -lblas -llapack" 
  $export MATHINCLUDE="-I/Users/mike/lapack-3.6.0/lapacke/include -I/Users/mike/lapack-3.6.0/cblas/include"
  $./configure --enable-i8=yes --enable-openmp=yes 
  $make

3. A Linux cluster with fort, icc, openmpi and intel MKL library.

Check MPI flags by using command

  $mpif90 --shownme

You may get such output.

  ifort -I/opt/openmpi/include -I/opt/openmpi/lib -L/opt/openmpi/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil

You can compile bdf package as

  $export FC=ifort
  $export CC=icc
  $export CXX=icpc
  $export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
  $export MATHINCLUDE="I/opt/intel/mkl/include"
  $export MPILIB="-I/opt/openmpi/include -I/opt/openmpi/lib -L/opt/openmpi/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil"
  $./configure --enable-i8=yes --enable-parallel=yes --enable-mkl=yes
  $make

If you only want to evoke MPI, just use

  $./configure --enabale-i8=yes --enable-mpi=yes --enable-mkl=yes

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Installation

System requirements

Configure and compile BDF package

Compile parallel bdf

Examples of some typical installations

Set system variables of BDF package

-  ⇤ ← Revision 31 as of 2013-12-05 06:23:36 → 
  Size: 3580
  Editor: 10
  Comment:
+   ← Revision 43 as of 2017-02-23 01:53:03 → ⇥
  Size: 5019
  Editor: huangc
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 18:
-. Set fortran and C compiler.
  . If you use bash shell, you can set fortran and c compiler:
  {{{
  $export FC=ifort
  $export CC=gcc
  }}}
  . Tips: If you ignored this step, the configure script will pick up the gfortran and gcc compiler as default.
+. Set fortran and C compiler.
  
 If you use bash shell, you can set fortran and c compiler:
{{{
$export FC=ifort
$export CC=gcc
$export CXX=g++
}}}
 Tips: If you ignored this step, the configure script will pick up the gfortran and gcc compiler as default.
-Line 26:
+Line 28:
-. Set blas and lapack library.
  . For flaxibality reason, we ask users to set blas and lapack libraries.
  {{{
  $export MATHLIB="-LMathLibDir -llapackname -lblasname"
  }}}
+. Set blas and lapack library.
The external Blas and Lapack library is needed for compling BDF. In addition,  C language Blas and Lapack are required.
It is easer to use Intel MKL. You only need set "MATHLIB" and "MATHINCLUDE" as
{{{
$export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
$export MATHINCLUDE="-I/opt/intel/mkl/include"
}}}
-Line 32:
+Line 36:
-. Configure BDF package.
+However, you may choose to use Blas and Lapack from netlib. You may download lapack library from http://www.netlib.org/lapack/lapack-3.6.0.tgz.
Do not forget also compile "lapacke" and "cblas", which is a C interface for lapack and blas library.

Then, you need set "MATHLIB" and "MATHINCLUDE" 
{{{
$export MATHLIB="-L/Users/aaa/mathlib/lapack -llapack64 -lblas64"
$export MATHINCLUDE="-I/Users/aaa/lapack-3.6.0/lapacke/include -I/Users/aaa/lapack-3.6.0/cblas/include"
}}}
3.(optional)Set processor specific compiling flag.
If you need to speed up the program, you can turn on specific compiling flag in config/simd.mh
for example, you can turn on core-avx2 with intel compiler on intel CPU with Haswell microarchitecture or later on.
{{{
SIMDFLAGS := -march=core-avx2

CFLAGS :=$(SIMDFLAGS) $(CFLAGS)
CXXFLAGS :=$(SIMDFLAGS) $(CXXFLAGS)
F77FLAGS :=$(SIMDFLAGS) $(F77FLAGS)
F90FLAGS :=$(SIMDFLAGS) $(F90FLAGS)
}}}


4. Configure BDF package.
-Line 34:
+Line 59:
-  After setting compiler and mathematic library. You can configure BDF by command configure in BDF root directory.
  {{{ 
  $./configure
  }}}
+After setting compiler and mathematic library. You can configure BDF by command configure in BDF root directory.
{{{ 
$./configure
}}}
-Line 40:
+Line 65:
-  Configure support several parameters.
  {{{
  --enable-debug=yes[no]     Compile BDF in debug mode.
  --enable-i8=yes[no]            Compile BDF with 64 bit integrals.
  --enable-openmp=yes[no]  Compile BDF with OpenMP supporting.
  --enable-mpi=yes[no]         Compile BDF with MPI supporting.
  --enable-parallel=yes[no]   Compiler BDF with MPI and OpenMP support.
  }}}
+Configure support several parameters.
{{{
 --enable-debug=yes[no]     Compile BDF in debug mode.
 --enable-i8=yes[no]            Compile BDF with 64 bit integrals.
 --enable-openmp=yes[no]  Compile BDF with OpenMP supporting.
 --enable-mpi=yes[no]         Compile BDF with MPI supporting.
 --enable-parallel=yes[no]   Compiler BDF with MPI and OpenMP support.
 --enable-mkl=yes[no]   Compiler BDF withIntel MKL support.
}}}
-Line 49:
+Line 75:
-. Compile BDF package.
  {{{
  $make 
  }}}
+. Compile BDF package.
{{{
 $make 
}}}
-Line 55:
+Line 81:
-  Some of BDF modules support parallel calculation. You can compiler BDF as parallel mode. At present, we support MPI and OpenMP.
  1. MPI and OpenMP hybrid.
  {{{ 
   $./configure  --enable-parallel=yes
  }}}
+Some of BDF modules support parallel calculation. You can compiler BDF as parallel mode. At present, we support MPI and OpenMP.
-Line 61:
+Line 83:
-. Only MPI.
  {{{ 
   $./configure  --enable-mpi=yes
  }}}
+. MPI and OpenMP hybrid.
{{{ 
 $./configure  --enable-parallel=yes
}}}
-Line 66:
+Line 88:
-. Only OpenMP.
  {{{ 
   $./configure  --enable-openmp=yes
  }}}
+. Only MPI.
{{{ 
 $./configure  --enable-mpi=yes
}}}

3. Only OpenMP.
{{{ 
 $./configure  --enable-openmp=yes
}}}
-Line 74:
+Line 101:
-. A 64bit machine with intel compiler and MKL library.
  {{{
  $export FC=ifort
  $export CC=gcc
  $export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
  $./configure --enabale-i8=yes --enable-openmp=yes
  $make
  }}}
+. A 64bit machine with intel compiler and MKL library.
{{{
  export FC=ifort
  export CC=gcc
  export CXX=g++
  export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
  export MATHINLCUDE="-I/opt/intel/mkl/include"
  ./configure --enable-i8=yes --enable-openmp=yes --enable-mkl=yes
  make
}}}
-Line 83:
+Line 112:
-. A Mac laptop with gfortran, gcc and user compiled lapack and blas library 
  {{{
+. A Mac laptop with gfortran, gcc and user compiled lapack and blas library
{{{
-Line 87:
+Line 116:
+  $export CXX=g++
-Line 88:
+Line 118:
-  $./configure --enabale-i8=yes --enable-openmp=yes
+  $export MATHINCLUDE="-I/Users/mike/lapack-3.6.0/lapacke/include -I/Users/mike/lapack-3.6.0/cblas/include"
  $./configure --enable-i8=yes --enable-openmp=yes
-Line 90:
+Line 121:
-  }}}
+}}}
-Line 92:
+Line 123:
-. A Linux cluster with fort, icc, openmpi and intel MKL library. 
  {{{
  Check MPI flags by using command
+. A Linux cluster with fort, icc, openmpi and intel MKL library. 

 Check MPI flags by using command
{{{
-Line 97:
+Line 128:
-  You may get such output.
+}}} 

 You may get such output.
{{{
-Line 101:
+Line 133:
+}}}
-Line 102:
+Line 135:
-  You can set BDF compiler and MPILIB as
+ You can compile bdf package as
{{{
-Line 106:
+Line 139:
+  $export CXX=icpc
-Line 107:
+Line 141:
+  $export MATHINCLUDE="I/opt/intel/mkl/include"
-Line 108:
+Line 143:
-  $./configure --enabale-i8=yes --enable-parallel=yes
+  $./configure --enable-i8=yes --enable-parallel=yes --enable-mkl=yes
-Line 110:
+Line 145:
+}}}
-Line 111:
+Line 147:
-  If you only want to evoke MPI, just use

  $./configure --enabale-i8=yes --enable-mpi=yes
  }}}
+ If you only want to evoke MPI, just use
{{{
  $./configure --enabale-i8=yes --enable-mpi=yes --enable-mkl=yes
}}}