Build CP2K using Intel Fortran compiler Professional Edition

Introduction : 

CP2K (http://cp2k.berlios.de/) is a freely available (GPL) program, written in Fortran, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

Version : 

1.08


Obtaining Source Code :

CP2K stable version
- the cp2k-2_1-branch: ftp://ftp.berlios.de/pub/cp2k/cp2k-2_1-branch.tar.gz
- the cp2k-2_2-branch: ftp://ftp.berlios.de/pub/cp2k/cp2k-2_2-branch.tar.gz

CP2K development version
- (nightly snapshot): ftp://ftp.berlios.de/pub/cp2k/cp2k.tar.gz


Prerequisites :

CP2K requires that you already have installed the Fortran compiler, math library with FFTW 2.x/3.x support.  We suggest using both Intel Fortran compiler and Intel Math Kernel Library for better performance.


Configuration Set Up :


n/a


Source Code Changes :

n/a


Building the Application :

Here we show the detail on how to build the CP2K source with Intel Fortran Compiler for Intel 64 platform.

Part I. Intel Fortran Composer XE 2011


1) Download and install Intel Fortran Composer XE 2011 (first release version 2011.0.084).
Make sure you select to install both Intel Fortran compiler and Intel Math Kernel Library (MKL).  The default installation directory is /opt/intel/composerxe-2011/ .

2) Build FFTW version 3.x wrappers library for Intel MKL Library
From Intel MKL version 10.2 and later, FFTW3 interface for Intel Fortran compiler is pre-built and ntegrated in Intel MKL core libraries.  See /en-us/articles/intel-mkl-main-libraries-contain-fftw3-interfaces

Source code is still available to create wrappers for use with other compilers.  Here is example to build Fortran version by gnu compiler.

] cd /opt/intel/composerxe-2011/mkl/interfaces/fftw3xf

] make libintel64 compiler=gnu

3) Untar the CP2K.tar.gz, and modify configuration file “Linux-x86-64-intel.sopt” in cp2k/arch directory, which is targeting for Intel 64 platform.

Here is an example of Linux-x86-64-intel.sopt for reference:

INTEL_MKL = /opt/intel/composerxe-2011/mkl
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64

LIBINT_PATH = /usr/lib/libint-1.1.4
LIBINT_LIB  = $(LIBINT_PATH)/lib/libderiv.a $(LIBINT_PATH)/lib/libint.a -lstdc++

FC = ifort
LD = ifort
AR = xiar -r

DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -D__LIBINT
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free
LDFLAGS = $(FCFLAGS)

#LIBS = -mkl
LIBS = -L$(INTEL_LIB) -mkl  $(LIBINT_LIB)

OBJECTS_ARCHITECTURE = machine_intel.o
Notice: The options (-O2 -xHost) are available for both Intel® and non-Intel microprocessors but it may result in more optimizations for Intel microprocessors than for non-Intel microprocessors.


4) Setup the environment of Intel Fortran compiler, then build CP2K source:

] source /opt/intel/composerxe-2011/bin/compilervars.sh intel64

] cd cp2k/makefiles/

] make ARCH=Linux-x86-64-intel VERSION=sopt


Part II. Intel Fortran Compiler Professional Edition (version 11.0 / 11.1)

Please follow the steps listing below:.

1) Download and install Intel Fortran compiler Professional Edition version.
Make sure you select to install both Intel Fortran compiler and Intel Math Kernel Library (MKL). For example, the default installation directory is under /opt/intel/Compiler/11.0/083 or /opt/intel/Compiler/11.1/072.

2) Build FFTW version 3.x wrappers library for Intel MKL Library

Note: Please skip this step if you are using Intel Fortran compiler version 11.1, or Intel MKL libraries version 10.2 and later.

The source code for the wrappers and makefiles with the wrapper list files for Fortran are located in the /interfaces/fftw3xf sub-directories in the Intel MKL directory. Please use Intel C++ compiler (or GCC) to generate the wrappers library (libffw3xf_intel.a, or libfftw3xf_gnu.a):

] cd /opt/intel/Compiler/11.0/083/mkl/interfaces/fftw3xf

] make libem64t compiler=intel (or make libem64t compiler=gnu)

3) Untar the CP2K.tar.gz, and modify configuration file “Linux-x86-64-intel.sopt” in cp2k/arch directory, which is targeting for Intel 64 platform.

Here is an example of Linux-x86-64-intel.sopt for reference:

INTEL_MKL = /opt/intel/Compiler/11.0/083/mkl
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/em64t

FC = ifort
LD = ifort
AR = xiar -r

DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free
LDFLAGS = $(FCFLAGS)

# If you are using ifort verison 11.1 with MKL version 10.2 and later, Intel MKL libraries and FFTW interfaces will be linked automatically with -mkl option
# LIBS = -L$(INTEL_LIB) -mkl

LIBS = -L$(INTEL_LIB) -lfftw3xf_intel -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

OBJECTS_ARCHITECTURE = machine_intel.o
Notice: The options (-O2 -xHost) are available for both Intel® and non-Intel microprocessors but it may result in more optimizations for Intel microprocessors than for non-Intel microprocessors.


4) Setup the environment of Intel Fortran compiler, then build CP2K source:

] source /opt/intel/Compiler/11.0/083/bin/ifortvars.sh intel64

] cd cp2k/makefiles/

] make ARCH=Linux-x86-64-intel VERSION=sopt


Running the Application :

CP2K provide several test cases, which can be used for stability testing and verify the results to see if the compilation is correct.

] cd cp2k/tests/QS

] ./../../exe/Linux-x86-64-intel/cp2k.sopt H2O-32.inp

] ./../../exe/Linux-x86-64-intel/cp2k.sopt H2O-3x3.inp


Known Issues or Limitations :

1) For CP2K version 2.1 branch

We recommended to use Intel Fortran Compiler version 11.1 update 6 (version 11.1.072) or later version.

If you want to use new Intel Fortran Composer XE 2011 (aka version 12.0), we suggest that one source file "qs_vxc_atom.F" should be compiled with -O1 option only.  You could add the following lines into Linux-x86-64-intel.sopt to avoid this problem:

FCFLAGS2 = -I$(INTEL_INC) -O1 -xHost -heap-arrays 64 -fpp -free $(DFLAGS)

qs_vxc_atom.o: qs_vxc_atom.F
$(FC) -c $(FCFLAGS2) $<

2) For CP2K version 2.2 branch

Suggested to use the Intel Fortran compiler 11.1 update 6 and later version. 

There are some known issues with new Composer XE 2011 (ifort version 12.x.xxx).  Please use the XE 2011 update 8 and future version,  also apply the following patches in configuration file "Linux-x86-64-intel.sopt":

FCFLAGS2 = -I$(INTEL_INC) -O1 -xHost -heap-arrays 64 -fpp -free $(DFLAGS)

et_coupling.o: et_coupling.F
$(FC) -c $(FCFLAGS2) $<

qs_vxc_atom.o: qs_vxc_atom.F
$(FC) -c $(FCFLAGS2) $<

<end>

- DPD200161616
- DPD200172602



Optimization Notice in English

For more complete information about compiler optimizations, see our Optimization Notice.

23 comments

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mecej4's picture

I successfully compiled CP2K version 2.1.390 (Development Version) using l_cprof_p_11.1.073 on Suse-Linux-X64 11.3.

I found it necessary to list the FFTW library before the MKL libraries, as follows in the file Linux-x86-64-intel.sopt.

LIBS = -L$(INTEL_LIB) -lfftw3xf_intel -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

Hao Jiang (Intel)'s picture

Hi, Anne

What version of CP2K you have used ? version 2.1.xxx is recommended to use Intel Fortran compiler 11.1 update 6 (version 11.1.072). Please let us know if you still have problems with that ifort verison.

anonymous's picture

When I run this test cd cp2k/tests/QS
] ./../../exe/Linux-x86-64-intel/cp2k.sopt H2O-32.inp

I am getting *** 11:16:13 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***
I am using ifort 11.1.069
[as845383@pauling QS]$ ldd /opt/cp2k/exe/Linux-x86-64-intel/cp2k.sopt
libmkl_intel_lp64.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libmkl_intel_lp64.so (0x00002ae74e810000)
libmkl_sequential.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libmkl_sequential.so (0x00002ae74ec0a000)
libmkl_core.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libmkl_core.so (0x00002ae74f382000)
libm.so.6 => /lib64/libm.so.6 (0x0000003a1e400000)
libiomp5.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libiomp5.so (0x00002ae74f75f000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003a1e800000)
libc.so.6 => /lib64/libc.so.6 (0x0000003a1dc00000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000003a2be00000)
libdl.so.2 => /lib64/libdl.so.2 (0x0000003a1e000000)
/lib64/ld-linux-x86-64.so.2 (0x0000003a1d800000)

Hao Jiang (Intel)'s picture

ifort 11.1 update 3 (11.1.059) works well with '-O2 -xHost -openmp -heap-arrays 64 -fpp -free' on my systems.

Hao Jiang (Intel)'s picture

11.1 update 2 (11.1.056) fixed most issues I found, except for one source file 'orbital_transformation_matrices.F'

]$ ifort -c -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -I"$INCL_DIR" -O1 -openmp -heap-arrays 64 -fpp -free -D__COMPILE_ARCH=""$ARCH"" "$CP2K_DIR"/cp2k/src/orbital_transformation_matrices.F

anonymous's picture

I got the parallel version to compile and pass the regtests on a HP RX5670.

I can get the parallel version to compile on my Altix.

I can not get the parallel version to pass all the regtests on my Altix.

anonymous's picture

Did you make and test also the parallel version?

Hao Jiang (Intel)'s picture

Yes, there are some issues with the first 11.1 release (11.1.038). I can not find the easy workaround at this time.

anonymous's picture

Intel Fortran 11.1 fails to compile c2pk on my SGI Altix 350. 11.0 works fine.

I have also seen many small errors when I run ~/cp2k/tools/do_regtest when I link mkl 10.0.3.020.

Almost all of these errors (only one left) when I link to mkl 10.2.0.013.

Hao Jiang (Intel)'s picture

If you want to enable '-openmp' option, please modify the following line in 'Linux-x86-64-intel.sopt':

FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -openmp -heap-arrays 64 -fpp -free

Note: need to disable 'openmp' on two source files: 'hartree_local_2centers.F' and 'qs_rho0_ggrid.F'. We are working on fix them in version 11.1 update.

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