Benchmarking: CP2K - Revision history

David at 21:51, 8 October 2012

2012-10-08T21:51:20Z

David: /* Create the arch file */

2012-10-08T21:37:25Z

Create the arch file

David at 21:31, 8 October 2012

2012-10-08T21:31:15Z

David at 20:57, 8 October 2012

2012-10-08T20:57:49Z

David at 20:53, 8 October 2012

2012-10-08T20:53:37Z

David at 20:50, 8 October 2012

2012-10-08T20:50:39Z

David: /* Create the arch file */

2012-10-08T20:47:50Z

Create the arch file

David: Created page with "Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) and Intel Compilers (v12 and v13 tested) == Create the arch file == Contents of the `arch/Linux-x86-64-intel..."`

2012-10-08T20:47:10Z Created page with "Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) and Intel Compilers (v12 and v13 tested) == Create the arch file == Contents of the <tt>arch/Linux-x86-64-intel..." New page Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) and Intel Compilers (v12 and v13 tested) == Create the arch file == Contents of the <tt>arch/Linux-x86-64-intel.popt</tt> <syntaxhighlight> INTEL_MKL=/share/apps/intel/composer_xe_2013.0.079/mkl INTEL_INC = $(INTEL_MKL)/include/fftw INTEL_LIB = $(INTEL_MKL)/lib/intel64 CC = cc CPP = FC = mpif90 LD = mpif90 AR = xiar -r DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 CPPFLAGS = FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O3 -msse2 -heap-arrays 64 -funroll-loops -fpp -free FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -msse2 -heap-arrays 64 -fpp -free LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) LIBS = -L$(INTEL_LIB) -lfftw3xf_intel \ -L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64 -lmkl_blas95_lp64 \ -L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64 -lmkl_lapack95_lp64 \ ${INTEL_LIB}/libmkl_scalapack_lp64.a ${INTEL_LIB}/libmkl_solver_lp64_sequential.a \ -Wl,--start-group ${INTEL_LIB}/libmkl_intel_lp64.a ${INTEL_LIB}/libmkl_sequential.a \ ${INTEL_LIB}/libmkl_core.a ${INTEL_LIB}/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lpthread OBJECTS_ARCHITECTURE = machine_intel.o graphcon.o: graphcon.F $(FC) -c $(FCFLAGS2) $< qs_vxc_atom.o: qs_vxc_atom.F $(FC) -c $(FCFLAGS2) $< </syntaxhighlight>

← Older revision		Revision as of 21:51, 8 October 2012
Line 72:		Line 72:
	$ mpirun -np 8 ../../exe/Linux-x86-intel/cp2k.popt -i H2O-32.inp		$ mpirun -np 8 ../../exe/Linux-x86-intel/cp2k.popt -i H2O-32.inp
	</syntaxhighlight>		</syntaxhighlight>
		+
		+	== Additional Info ==
		+	http://www.hpcadvisorycouncil.com/pdf/CP2K_Analysis_and_Profiling_Intel_E5.pdf
		+
		+	http://www.hpcadvisorycouncil.com/pdf/CP2K_Best_Practices.pdf

@@ Line 15: / Line 15: @@
 pointers to the authors can be found at:
 http://cp2k.berlios.de/
 == Create the arch file ==
-Contents of the <tt>[CP2K_ROOT]/arch/Linux-x86-64-intel.popt</tt>
+Contents of the <tt>cp2k-2.3/arch/Linux-x86-64-intel.popt</tt>
 <syntaxhighlight>
 INTEL_MKL=/share/apps/intel/composer_xe_2013.0.079/mkl

← Older revision		Revision as of 20:53, 8 October 2012
Line 1:		Line 1:
−	Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) ~~and~~ Intel Compilers (v12 and v13 tested)	+	Instructions to build CP2K using the following:
		+	* OpenMPI 1.4.3 (OFED 1.5.4.1) built using the Intel Compilers (v12 and v13 tested)
		+	* Intel Fortran (v12 / v13)
		+	* CP2K 2.3
		+	* Tested on Centos 6.2

	== About CP2K ==		== About CP2K ==

← Older revision		Revision as of 20:50, 8 October 2012
Line 1:		Line 1:
	Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) and Intel Compilers (v12 and v13 tested)		Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) and Intel Compilers (v12 and v13 tested)
		+
		+	== About CP2K ==
		+	CP2K 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 density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair
		+	and many-body potentials, solid state, liquid, molecular
		+	and biological systems. CP2K, including its sources and
		+	pointers to the authors can be found at:
		+	http://cp2k.berlios.de/

	== Create the arch file ==		== Create the arch file ==

@@ Line 41: / Line 41: @@
 FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -msse2 -heap-arrays 64 -fpp -free
 LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
-LIBS     = -L$(INTEL_LIB) -lfftw3xf_intel \
+LIBS     = -L$(INTEL_LIB) -lfftw3xf_intel -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
 OBJECTS_ARCHITECTURE = machine_intel.o

@@ Line 17: / Line 17: @@
 == Create the arch file ==
-Contents of the <tt>arch/Linux-x86-64-intel.popt</tt>
+Contents of the <tt>[CP2K_ROOT]/arch/Linux-x86-64-intel.popt</tt>
 <syntaxhighlight>
 INTEL_MKL=/share/apps/intel/composer_xe_2013.0.079/mkl
@@ Line 49: / Line 49: @@
 qs_vxc_atom.o: qs_vxc_atom.F
          $(FC) -c $(FCFLAGS2) $<
 </syntaxhighlight>

@@ Line 5: / Line 5: @@
 <syntaxhighlight>
 INTEL_MKL=/share/apps/intel/composer_xe_2013.0.079/mkl
-INTEL_INC = $(INTEL_MKL)/include/fftw
+INTEL_INC=$(INTEL_MKL)/include/fftw
-INTEL_LIB = $(INTEL_MKL)/lib/intel64
+INTEL_LIB=$(INTEL_MKL)/lib/intel64
 CC       = cc

Benchmarking: CP2K - Revision history

David at 21:51, 8 October 2012

David: /* Create the arch file */

David at 21:31, 8 October 2012

David at 20:57, 8 October 2012

David at 20:53, 8 October 2012

David at 20:50, 8 October 2012

David: /* Create the arch file */

David: Created page with "Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) and Intel Compilers (v12 and v13 tested) == Create the arch file == Contents of the arch/Linux-x86-64-intel..."

David: Created page with "Instructions to build CP2K using OpenMPI 1.4.3 (OFED 1.5.4.1) and Intel Compilers (v12 and v13 tested) == Create the arch file == Contents of the `arch/Linux-x86-64-intel..."`