Linux



You have different options to build Open3DQSAR under Linux.

Using Oracle Solaris Studio Compilers and the Sun Performance Library

Oracle Solaris Studio Compilers for Linux can be freely downloaded upon registration. The suite includes a C and a Fortran compiler plus the Sun Performance library which includes BLAS and LAPACK routines needed by Open3DQSAR. After installing Oracle Solaris Studio compilers (as of now the latest version is Oracle Solaris Studio 12 Update 3), the first step is building the CBLAS layer to call BLAS function from C code. To accomplish this task, download the latest cblas.tgz and untar it, then cd into the newly created CBLAS directory, copy Makefile.LINUX to Makefile.in and edit the latter file:

$ tar -xjf cblas.tgz
$ cd CBLAS
$ cp Makefile.LINUX Makefile.in
$ vi Makefile.in


A sample Makefile.in is reported below:

#
# Makefile.LINUX
#
#
# If you compile, change the name to Makefile.in.
#
#

#-----------------------------------------------------------------------------
# Shell
#-----------------------------------------------------------------------------

SHELL = /bin/sh

#-----------------------------------------------------------------------------
# Platform
#-----------------------------------------------------------------------------

PLAT = 64

#-----------------------------------------------------------------------------
# Libraries and includes
#-----------------------------------------------------------------------------

BLLIB = libblas.a
CBDIR = /build
CBLIBDIR = $(CBDIR)/lib$(PLAT)
CBLIB = $(CBLIBDIR)/libcblas.a

#-----------------------------------------------------------------------------
# Compilers
#-----------------------------------------------------------------------------

CC = /opt/oracle/solstudio12.3/bin/suncc
FC = /opt/oracle/solstudio12.3/bin/sunf90
LOADER = $(FC)

#-----------------------------------------------------------------------------
# Flags for Compilers
#-----------------------------------------------------------------------------

CFLAGS = -m64 -O3 -DADD_
FFLAGS = -m64 -O3

#-----------------------------------------------------------------------------
# Archive programs and flags
#-----------------------------------------------------------------------------

ARCH = ar
ARCHFLAGS = r
RANLIB = echo



Subsequently, type:

$ make clean
$ make alllib


to build libcblas.a.

Open3DQSAR depends on the libedit library for advanced command line editing functionalities; the latter is included in the Open3DQSAR distribution.
Move to the folder where you have downloaded open3dqsar-X.Y.tar.bz2, where X and Y are the major and minor version numbers, and type:

$ tar -xjf open3dqsar-X.Y.tar.bz2
$ cd open3dqsar-X.Y/libedit-YYYYMMDD-3.0
$ ./configure CC=suncc CFLAGS="-O2 -m64" \
        --prefix=/build --libdir=/build/lib64
$ make
$ make install


Then move up one folder and build open3dqsar:

$ cd ..
$ ./bootstrap
$ ./configure CC=suncc \
        CFLAGS="-erroff=%none -fast \
        -D_GNU_SOURCE -I/build/include"\
        LDFLAGS=-L/build/lib64 \
        --with-sunperf \
        --prefix=/build --libdir=/build/lib64
$ make
$ make install


These commands will build Open3DQSAR for a 64-bit CPU and install the open3dqsar executable binary into /build/bin and documentation into /build/share/doc/Open3DQSAR. You might have to tweak the paths according to the specific features of your system.



Using the Intel C Compiler and the Intel Math Kernel Library

The Intel C Compiler for Linux as well as the Intel Math Kernel Library can be freely downloaded for non-commercial use. After installation, you simply need to move to the folder where you have downloaded open3dqsar-X.Y.tar.bz2, where X and Y are the major and minor version numbers, and type:

$ tar -xjf open3dqsar-X.Y.tar.bz2
$ cd open3dqsar-X.Y
$ ./bootstrap
$ ./configure CC=icc \
        CFLAGS="-Wall -O3 -xSSE3 -m64 \
        -I/build/include" \
        LDFLAGS="-L/build/lib64" \
        --with-intel-mkl \
        --prefix=/build --libdir=/build/lib64
$ make
$ make install


These commands will build Open3DQSAR for a 64-bit CPU with SSE3 extensions and install the open3dqsar executable binary into /build/bin and documentation into /build/share/doc/Open3DQSAR. You might have to tweak the path to the Intel Math Kernel includes and libraries according to the specific features of your installation.



Using the GNU C Compiler and ATLAS math libraries

Build and install the ATLAS libraries including full LAPACK functionality according to the instructions reported on the ATLAS website. Once you are done, cd in the open3dqsar-X.Y directory, where X and Y are the major and minor version numbers, and type:

$ ./bootstrap

followed by something like:

$ ./configure \
        CC=gcc45 \
        CFLAGS="-Wall -O3 -m64 -msse3 -I/build/include \
        -I/build/include" \
        LDFLAGS="-L/build/lib64 \
        --with-atlas \
        --prefix=/build --libdir=/build/lib64


Clearly, the paths reported in the example above might vary slightly according to your specific installations details.

Subsequently, type

$ make
$ make install


to have the open3dqsar executable binary installed in the /build/bin folder and the documentation in /build/share/doc/Open3DQSAR.

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Last update:
May 31. 2015 20:39:42

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