Amber12-bf7 for UV2000
ウェブページ
http://ambermd.org/

バージョン
Amber 12 bugfix 7 + AmberTools 12 bugfix 5

ビルド環境Intel Compiler 11.1.080
SGI MPT 2.07

ビルドに必要なファイル
Amber12.tar.bz2
AmberTools12.tar.bz2
http://ambermd.org/bugfixes12.htmlにあるパッチ
http://ambermd.org/bugfixesat.htmlにあるパッチ

コンパイラーラッパーコマンドの準備/home/users/$USER/compiler/ccuv/intel-11.1に配置する。

mpicc#!/usr/bin/perl#
use strict;
use warnings;
my @extra;
my $compiler = "/opt/sgi/mpt/mpt-2.05/bin/mpicc";
for (my $i = 0; $i < scalar(@ARGV); ++$i) {if ($ARGV[$i] eq "-o") {@extra = ("-Wl,--disable-new-dtags","-Wl,-rpath,/opt/intel/Compiler/11.1/080/lib/intel64","-Wl,-rpath,/opt/intel/Compiler/11.1/080/mkl/lib/em64t");}}
system($compiler, @extra, @ARGV);

mpif90#!/usr/bin/perl#
use strict;
use warnings;
my @extra;
my $compiler = "/opt/sgi/mpt/mpt-2.05/bin/mpif90";
for (my $i = 0; $i < scalar(@ARGV); ++$i) {if ($ARGV[$i] eq "-o") {@extra = ("-Wl,--disable-new-dtags","-Wl,-rpath,/opt/intel/Compiler/11.1/080/lib/intel64","-Wl,-rpath,/opt/intel/Compiler/11.1/080/mkl/lib/em64t");}}
system($compiler, @extra, @ARGV);

icc#!/usr/bin/perl#
use strict;
use warnings;

my @extra;
my $compiler = "/opt/intel/Compiler/11.1/080/bin/intel64/icc";
for (my $i = 0; $i < scalar(@ARGV); ++$i) {if ($ARGV[$i] eq "-o") {@extra = ("-Wl,--disable-new-dtags","-Wl,-rpath,/opt/intel/Compiler/11.1/080/lib/intel64","-Wl,-rpath,/opt/intel/Compiler/11.1/080/mkl/lib/em64t");}}
system($compiler, @extra, @ARGV);

icpc#!/usr/bin/perl#
use strict;
use warnings;
my @extra;
my $compiler = "/opt/intel/Compiler/11.1/080/bin/intel64/icpc";
for (my $i = 0; $i < scalar(@ARGV); ++$i) {if ($ARGV[$i] eq "-o") {@extra = ("-Wl,--disable-new-dtags","-Wl,-rpath,/opt/intel/Compiler/11.1/080/lib/intel64","-Wl,-rpath,/opt/intel/Compiler/11.1/080/mkl/lib/em64t");}}
system($compiler, @extra, @ARGV);

ifort#!/usr/bin/perl#use strict;
use warnings;
my @extra;
my $compiler = "/opt/intel/Compiler/11.1/080/bin/intel64/ifort";for (my $i = 0; $i < scalar(@ARGV); ++$i) {if ($ARGV[$i] eq "-o") {@extra = ("-Wl,--disable-new-dtags","-Wl,-rpath,/opt/intel/Compiler/11.1/080/lib/intel64","-Wl,-rpath,/opt/intel/Compiler/11.1/080/mkl/lib/em64t");}}
system($compiler, @extra, @ARGV);

ビルド手順#!/bin/csh -f
umask 022
# 作業場所の設定
set work="/week/users/${USER}"
setenv AMBERHOME "$work/amber12"# 以前の残骸を消去する
if (-d $AMBERHOME) thenmv $AMBERHOME $work/amber12-erase
rm -rf $work/amber12-erase &endif
setenv DO_PARALLEL "mpirun -np 2"#cd $workbunzip2 -c /home/users/${USER}/build/amber12/AmberTools12.tar.bz2 | tar xf bunzip2 -c /home/users/${USER}/build/amber12/Amber12.tar.bz2 | tar xf cd $AMBERHOME
foreach i (/home/users/${USER}/build/amber12/patches/Amber*/*)patch -p0 < $iend## 言語を英語にしないとコンパイラーのバージョン番号取得に失敗する
setenv LANG C# 環境変数SSE_TYPESは-ax${SSE_TYPES}を設定することを意味するので設定しない
unsetenv SSE_TYPES# インテルコンパイラー12では#rism1dがハングアップする？
#
mpiではテストが通らない
source /opt/intel/Compiler/11.1/080/bin/iccvars.csh intel64
source /opt/intel/Compiler/11.1/080/bin/ifortvars.csh intel64# icc, icpc, ifortのオプションに-Wl,-rpath,/opt/intel...を加える
set path=(/home/users/$USER/compiler/ccuv/intel-11.1 $path)#echo "[CPU serial edition]"./configure --no-updates intel
make -j 16 install#make test
make cleanecho "[CPU parallel edition]"./configure --no-updates -mpi intel
make -j 16 install
make test
make clean