*Installation [#wbb3f364] #Contents ** PIMD + Quantum-ESPRESSO [#o9cc1050] 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 the smith cluster system is described.~ 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 the smith cluster system is described. See [[the link page>Top/PIMD_tutorial_e/install_sekirei]] for the installation 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 = mpiifort - Compiler options OPTS = -O3 -g -traceback \ -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX \ -static-intel -qopenmp \ -I ${MKLROOT}/include/fftw -w - Compiler options for QE (should be consistent with QE, which will be compiled later) LIBMKL = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \ -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core 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 MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS=-lfftw3 SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp and modify the make.inc as follows: FFLAGS = -O2 -assume byterecl -g -traceback -qopenmp -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX FFLAGS_NOMAIN = -nofor_main -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX - Build $ make pw Finally we build PIMD by simply executing the followings: $ cd ../../../compile $ make ** PIMD + QE + AENET [#y4d41eec] Here how to build PIMD with QE and [[AENET>http://ann.atomistic.net/]], a software for constructing atomic interaction potential based on artifitial neural networks. See [[the link page>https://qiita.com/cometscome_phys/items/660a84119b5d4acce903]] as above. Let's build AENET as follows: First go to the library directory $ cd lib/aenet and download the tar ball $ wget http://ann.atomistic.net/files/aenet-2.0.3.tar.bz2 and untar it $ tar xvf aenet-2.0.3.tar.bz2 if it doesn't work try $ bzip2 -dc aenet-2.0.3.tar.bz2 | tar xvf - Go to the source directory $ cd aenet-2.0.3 and apply the patch as $ patch -u -p1 -d src < ../src.patch Then we first compile the L-BFGS library. Go to the lib/ directory $ cd lib and change the compiler as appropriate (I use ifort in this case) FC = ifort -c and build $ make Then go to the source directory $ cd ../src modify the make file in "makefiles/" I use "Makefile.ifort_intelmpi" as $ make -f makefiles/Makefile.ifort_intelmpi lib Then go to the compile/ directory $ cd ../../../compile and edit makefile. Activate aenet by AENET = -Daenet and set the path to the library as LIBAENET = -I../lib/aenet/aenet-2.0.3/src \ ../lib/aenet/aenet-2.0.3/src/libaenet.a \ ../lib/aenet/aenet-2.0.3/lib/liblbfgsb.a and make: $ make clean; make