Differences between revisions 34 and 45 (spanning 11 versions)

Contents

Installation
Using dynamic library

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 --enable-i8=yes --enable-mpi=yes --enable-mkl=yes

Set system variables of BDF package

Using dynamic library

For reducing program size and easy developing, dynamic library can be used.

Branch

Just clone/pull/checkout the branch dynamic-dev. The installation is just as static library version.

List of dynamic libraries

The extra libraries libcint,libgen1int,libxcfun are dynamic. The list of other dynamic libraries can be finded in variable "DYNUTL" in database/xianest.mh

Modifying libraries

If the modified code is code of static library, please rebuild the library and the programs use this library. Just type

make

If the modified code is code of program, just rebuild the program. Just type

make

After modifying dynamic libraries, just rebuild the library. You need to type

make ISLIB=dynamic

If function calls are changed in both dynamic library and program, please rebuild the library first, then program.

-  ⇤ ← Revision 34 as of 2013-12-05 06:35:24 → 
  Size: 3505
  Editor: 10
  Comment:
+   ← Revision 45 as of 2017-08-27 07:09:37 → ⇥
  Size: 5902
  Editor: 124
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 3:
-= Installation =
-Line 6:
+Line 5:
+= Installation =
 Line 8:
-Line 14:
+Line 15:
 Line 19:
-    If you use bash shell, you can set fortran and c compiler:
+ . If you use bash shell, you can set fortran and c compiler:
-Line 24:
+Line 25:
+$export CXX=g++
-Line 25:
+Line 27:
- Tips: If you ignored this step, the configure script will pick up the gfortran and gcc compiler as default.
+ . Tips: If you ignored this step, the configure script will pick up the gfortran and gcc compiler as default.
-Line 27:
+Line 29:
-. Set blas and lapack library.
+. Set blas and lapack library. The external Blas and Lapack library is needed for compling BDF. In addition,  C language Blas and Lapack are required. It is easer to use Intel MKL. You only need set "MATHLIB" and "MATHINCLUDE" as
-Line 29:
+Line 31:
- For flaxibality reason, we ask users to set blas and lapack libraries.
-Line 31:
+Line 32:
-$export MATHLIB="-LMathLibDir -llapackname -lblasname"
+$export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
$export MATHINCLUDE="-I/opt/intel/mkl/include"
-Line 33:
+Line 35:
+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.
-Line 34:
+Line 37:
-. Configure BDF package.
+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 37:
+Line 56:
 {{{
-Line 40:
+Line 60:
+Configure support several parameters.
-Line 41:
+Line 62:
-   Configure support several parameters.
-Line 49:
+Line 68:
+ --enable-mkl=yes[no]   Compiler BDF withIntel MKL support.
-Line 50:
+Line 70:
+. Compile BDF package.
-Line 51:
+Line 72:
-. Compile BDF package.
-Line 53:
+Line 73:
  $make
-Line 55:
+Line 75:
-Line 60:
+Line 79:
 {{{
-Line 63:
+Line 83:
+. Only MPI.
-Line 64:
+Line 85:
-. Only MPI.
{{{
+{{{
-Line 68:
+Line 88:
+. Only OpenMP.
-Line 69:
+Line 90:
-. Only OpenMP.
{{{
+{{{
-Line 73:
+Line 93:
+== Examples of some typical installations ==
1. A 64bit machine with intel compiler and MKL library.
-Line 74:
+Line 96:
+{{{
  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
-Line 75:
+Line 107:
-== Examples of some typical installations ==

1. A 64bit machine with intel compiler and MKL library.
-Line 79:
+Line 108:
-  $export FC=ifort
+  $export FC=gfortran
-Line 81:
+Line 110:
-  $export MATHLIB="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread"
  $./configure --enabale-i8=yes --enable-openmp=yes
+  $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
-Line 85:
+Line 116:
+. A Linux cluster with fort, icc, openmpi and intel MKL library.
-Line 86:
+Line 118:
-. A Mac laptop with gfortran, gcc and user compiled lapack and blas library
+ . Check MPI flags by using command
-Line 88:
+Line 121:
-  $export FC=gfortran 
  $export CC=gcc 
  $export MATHILIB="-L/Users/mike/mathlib -lblas -llapack" 
  $./configure --enabale-i8=yes --enable-openmp=yes 
  $make
+  $mpif90 --shownme
-Line 94:
+Line 123:
+ . You may get such output.
-Line 95:
+Line 125:
-. A Linux cluster with fort, icc, openmpi and intel MKL library. 

 Check MPI flags by using command
{{{  
  $mpif90 --shownme
}}} 

 You may get such output.
{{{
+{{{
-Line 106:
+Line 128:
+ . You can compile bdf package as
-Line 107:
+Line 130:
- You can compile bdf package as
-Line 111:
+Line 133:
+  $export CXX=icpc
-Line 112:
+Line 135:
+  $export MATHINCLUDE="I/opt/intel/mkl/include"
-Line 113:
+Line 137:
-  $./configure --enabale-i8=yes --enable-parallel=yes
+  $./configure --enable-i8=yes --enable-parallel=yes --enable-mkl=yes
-Line 116:
+Line 140:
+ . If you only want to evoke MPI, just use
-Line 117:
+Line 142:
- If you only want to evoke MPI, just use
-Line 119:
+Line 143:
-  $./configure --enabale-i8=yes --enable-mpi=yes
+  $./configure --enable-i8=yes --enable-mpi=yes --enable-mkl=yes
-Line 121:
+Line 145:
+== Set system variables of BDF package ==
= Using dynamic library =
For reducing program size and easy developing, dynamic library can be used.
-Line 122:
+Line 149:
-== Set system variables of BDF package ==
+== Branch ==
Just clone/pull/checkout the branch dynamic-dev. The installation is just as static library version.

== List of dynamic libraries ==
The extra libraries libcint,libgen1int,libxcfun are dynamic. The list of other dynamic libraries can be finded in variable "DYNUTL" in database/xianest.mh

== Modifying libraries ==
If the modified code is code of static library, please rebuild the library and the programs use this library. Just type

{{{
make
}}}
If the modified code is code of program, just rebuild the program. Just type

{{{
make
}}}
After modifying dynamic libraries, just rebuild the library. You need to type

{{{
make ISLIB=dynamic
}}}
If function calls are changed in both dynamic library and program, please rebuild the library first, then program.

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