Quantum Espresso 5.0.1 fot PG
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5.0.1ビルド環境
Intel Composer XE 2011 sp1.8.273Intel MPI 4.0.2.003
ビルドに必要なファイル
- espresso-5.0.1.tar.gz
- diff.patch
- FFTW to Intel MKL Wrappers (fftw3xf)
diff.patchの内容
*** ./make.sys 2012-09-19 16:27:31.403356218 +0900 --- ../espresso-5.0.1-ori/make.sys 2012-09-19 12:36:11.386356201 +0900 *************** *** 87,93 **** # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpiifort ! LDFLAGS = -static-intel LD_LIBS = # External Libraries (if any) : blas, lapack, fft, MPI --- 87,93 ---- # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpiifort ! LDFLAGS = -static-intel $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -openmp -lpthread -lm LD_LIBS = # External Libraries (if any) : blas, lapack, fft, MPI *************** *** 96,102 **** # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a # BLAS_LIBS_SWITCH = internal ! BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : --- 96,102 ---- # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a # BLAS_LIBS_SWITCH = internal ! BLAS_LIBS = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : *************** *** 108,114 **** LAPACK_LIBS = LAPACK_LIBS_SWITCH = external ! SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) --- 108,114 ---- LAPACK_LIBS = LAPACK_LIBS_SWITCH = external ! SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS)
ビルド手順 (make.csh)
#!/bin/csh -f umask 022 set file_espresso=/home/users/${USER}/build/espresso-5.0.1.tar.gz set work=/local/apl/pg/ set espresso=espresso501 set patch=/home/users/${USER}/build/espresso-5.0.1/diff.patch #------------------------------------------------------------ cd ${work} if (-d ${espresso}) then mv ${espresso} ${espresso}-erase rm -rf ${espresso}-erase & endif #------------------------------------------------------------ tar zxf ${file_espresso} mv espresso-5.0.1 ${espresso} cd ${work}/${espresso} ./configure CC=icc FC=ifort MPIF=mpiifort F77=ifort MPIF90=mpiifort LIBDIRS="${MKLROOT}/include/fftw /home/users/${USER}/mkl/fftw3xf" |& tee config.log #------------------------------------------------------------ patch -p0 #------------------------------------------------------------ make all |& tee make.log