Installation of OpenMX 3.7.8 and its tools on OS X 10.9 (Mavericks) chi af !8 "e r#ar$ !

01% "OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DF ) ! norm-conser"ing pseudopotentials! and pseudo-atomic locali#ed basis functions$ "% OpenMX web site OpenMX &$'$( is built with OpenM)* and OpenM) on Mac O+ X ,-$.$ 1. &#ildin' OpenMX 3.7.8 (,) O+ X ,-$. (Ma"ericks) is used with Mac/ook )ro mid 0-,0 ,&1 2ore i3 0$345#$ (0) Xcode 3$- for O+ X ,-$. is installed$ 6 Xcode is 7pple1s de"elopment tool for O+ X and can be obtained from http%88de"eloper$apple$com8 (9ou need an account for this site$) remark% if you use :code 3$-0 or later! you need to install command line tools for it$ 7fter installing Xcode$app! the command line tools is installed as follows at erminal$app% ; :code-select --install (&) downloading gcc-<$( from http%88hpc$sf$net % gcc-<$($tar$g#$

6 gcc-<$. of hpc$sf$net caused a comiple error of =4enerate>?annier$c@$

instruction% (7) ; gun#ip gcc-<$($tar$g# (/) ; sudo tar -:f gcc-<$($tar -2 8

(<) installation of OpenM)* downloading OpenM)*-,$A$3 from http%88www$openmpi$org8software8ompi8",$<8

e:tracting tar file (double clicking tar$g# file) and% ; $8configure ; make all ; make check ; sudo make install (3) installation of FF ? we employ FF ? "ersion &$&$&$ http%88www$fftw$org8download$html e:tracting tar file (double clicking tar$g# file) and% ; $8configure (if you ha"e sandy bridge cpu or later% $8configure Benable-a":) ; make all if your cpu supports a":! ; $8configure --enable-a": ; make check ; sudo make install (A) Downloading OpenMX the latest "ersion is obtained from below% Download of OpenMX and patch (17("e .(!01%)

(') building OpenMX ?e employ OpenMX &$' C patch &$'$($

; cp $8patch&$'$($tar$g# openm:&$'8source ; cd openm:&$'8source ; tar #:"f patch&$'$($tar$g#

at source directory% modify the following three lines of makefile F2 D gfortran -openmp -O& -*8usr8local8include -f)*2 22 D mpicc -O& -fopenmp -*8usr8local8include -f)*2 E*/ D -E8usr8local8lib -lmpi>f'' -lmpi -lfftw& -framework "ecEib -lgfortran -lgomp download% a modified makefile 2onstruction of OpenMX binary% ; make ; make install then biary openm: is generated at $$8work directry$ (() e:ecution of OpenMX as multi-process ; mpirun -np M $8openm: input$dat -nt F G output$dat where M is a number of M)* process! F is a number of OpenM) threads per one mpi process$ (.) ests of OpenMX (,) at the directory% work8 ; mpirun -np 0 $8openm: Methane$dat -nt , G met$std H where "-np 0" shows a number of mpi process! "-nt ," a number of OpenM) threads per one mpi process$ (,-) ests of OpenMX (0% 7utomatic running test) (a) at the directory% work8 ; mpirun -np 0 $8openm: -runtest -nt , where "-np 0" shows a number of mpi process! "-nt ," a number of OpenM) threads per one mpi process$ (b) Earge Model% at the directory% work8 remark% ,A4/ or more I7M is necessary for the following case% ; mpirun -np 0 $8openm: -runtestE -nt , where "-np 0" shows a number of mpi process! "-nt ," a number of OpenM) threads per one mpi process$

OpenMX &$'$( as two mpi process : two openmp threads on Macbook )ro ,&1 mid 0-,0 2ore i3 0$345# "ia ()lanet airing)Jpi:i"K (in Lapanese) !. &#ildin' adpack!.! (,) get adpack0$0 from Mser1s manual of 7D)72N Oer$ 0$0 (0) modification of adpack0$08source8makefile as follows% 22 D gcc -fopenmp -stdDc.. -O& -*8usr8local8include E*/ D -E8usr8local8lib -framework "ecEib -gomp (&) modification of adpack0$08source8*nputtools$c%line (' as follows% old% static charP strcasestr( char Pstr,! const char Pstr0) new% charP strcasestr(const char Pstr,! const char Pstr0) (<) build adpack0$0 at adpack0$08source ; make ; make install 6 adpack is copied to $$8work (3) usage ; $8adpack input>file$inp -nt F where F is a number of OpenM) threads$ ?hen =-nt F@ is omitted! a number of threads is set to ,$ My web site% http%88math$digi0$Lp8 http%88math$digi0$Lp8math8openm:8% OpenMX +cribd - chibaf http%88www$scribd$com8chibaf twitter% chibaf mail%