*Installation [#xd4a725a] #Contents ** PIMD + Quantum-ESPRESSO [#v148a95d] Here how to compile [[PIMD>https://ccse.jaea.go.jp/software/PIMD/index.en.html]] version 2.3.0 with the Quantum-ESPRESSO (QE) on Sekirei@ISSP, The Univ. of Tokyo.~ To use with PIMD, we are forced to use QE 6.2.1. See also [[the link page>https://qiita.com/cometscome_phys/items/660a84119b5d4acce903]] , on which this page heavily relies. Let us suppose the source code is located at ~/PIMD/src In the home directory make the directory and change directory as $ mkdir -p PIMD/src/pimd-2.3.0 $ cd PIMD/src/pimd-2.3.0 Then download the source code by typing $ wget https://ccse.jaea.go.jp/software/PIMD/download/pimd.2.3.0.tar unntar it $ tar xvf pimd.2.3.0.tar and create a directory to compile the program $ mkdir compile All the source files are copied from the source directory as $ cd compile and $ cp ../source/* . In the compile directory, modify "makeifle" as follows: - Compiler FCMP = mpif90 - Compiler options OPTS = -O3 -g -traceback \ OPTS = -warn all -g -traceback -O3 -xCORE-AVX2 \ -I ${MKLROOT}/include/fftw -w - Compiler options for QE (should be consistent with QE, which will be compiled later) LIBQE = -L../lib/qe/q-e-qe-6.2.1/qelib -lqe LIBMKL = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \ -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread Then generate modules necessary to compile the patched version of QE $ make common_variables.o Then go to the library directro $ cd ../lib/qe and download the QE source code: $ wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip Unzip and apply the patch modified personally by myself (see attached) $ unzip qe-6.2.1.zip $ patch -p0 < qe-6.2.1_to_pimdlib_new.patch Then buld QE (actually library, not pw.x) as follows: - Configuration~ Execute the following ./configure -enable-openmp=yes --with-elpa BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmpi' FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' IFLAGS='-I../include -I ${MKLROOT}/include/fftw/ -I $(TOPDIR)/FoX/finclude' MODFLAGS='-I$(TOPDIR)/FoX/finclude' and replace -D__FFTW with -D__FFTW3 in make.inc. - Build $ make pw -Finally we build PIMD by simply executing the followings: $ cd ../../../compile $ make