Install

You can download mVMC in the following place.

https://github.com/issp-center-dev/mVMC/releases

You can obtain the mVMC directory by typing

$ tar xzvf mVMC-xxx.tar.gz

There are two kind of procedures to install mVMC.

We can compile mVMC as

cd $HOME/build/mvmc
cmake -DCONFIG=gcc $PathTomvmc
make

Here, we set a path to mVMC as $PathTomvmc and to a build directory as $HOME/build/mvmc.
After compilation, src folder is constructed below a $HOME/build/mvmc folder and
we obtain an executable vmc.out in src/ directory.
In the above example, we compile mVMC by using a gcc compiler. We can select
a compiler by using the following options:

• sekirei : ISSP system-B \sekirei”

• fujitsu : Fujitsu compiler

• intel : Intel compiler + Linux PC

• gcc : GCC compiler + Linux PC.

An example of compiling mVMC by using the Intel compiler is shown as follows:

mkdir ./build
cd ./build
cmake -DCONFIG=intel ../
make

After compilation, src folder is created below the build folder and an execute
vmc.out in the \verbsrc| folder. We can select ScaLAPACK instead of LA-
PACK for vmc calculation by adding the following as the cmake option

-DUSE_SCALAPACK=ON -DSCALAPACK_LIBRARIES="xxx"

Here, xxx is the libraries to use ScaLAPACK. Please note that we must delete the
build folder and repeat the above operations when we change the compiler.

source /home/issp/materiapps/tool/env.sh

cmake -DCONFIG=sekirei ../ -DUSE_SCALAPACK=ON

-DSCALAPACK_LIBRARIES="\${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
-lmkl_blacs_sgimpt_lp64"

Using mVMCconfig.sh

Please run mVMCconfig.sh script in the mVMC directory as follow (for ISSP
system-B “sekirei”):

$ bash mVMCconfig.sh sekirei

Then environmental configuration file make.sys is generated in src/ directory. The command-line argument of mVMCconfig.sh is as follows:

• sekirei : ISSP system-B “sekirei”

• kei : K computer and ISSP system-C “maki”

• intel-openmpi : Intel compiler + OpenMPI

• intel-mpich : Intel compiler + MPICH2

• intel-intelmpi : Intel compiler + IntelMPI

• gcc-openmpi : GCC + OpenMPI

• gcc-mpich-mkl : GCC + MPICH + MKL

make.sys is as follows (for ISSP-system-B “sekirei”):

CC = mpicc
F90 = mpif90
CFLAGS = -O3 -no-prec-div -xHost -qopenmp -Wno-unknown-pragmas
FFLAGS = -O3 -implicitnone -xHost
LIBS = -L $(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 ¥
-lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64 -lpthread -lm
SFMTFLAGS = -no-ansi-alias -DHAVE_SSE2

We explain macros of this fille as:

• CC : C compiler (mpicc, mpifccpx)
• F90 : fortran compiler (ifort, frtpx)
• Libs : Linker option
• CFLAGS : C compile option
• FFLAGS : fortran compile option

Then you are ready to compile mVMC. Please type

$ make mvmc

and obtain vmc.out and vmcdry.out in src/ directory; you should add this directory to the $PATH.

$ export PATH=${PATH}:mVMC top directory/src/