http://software.intel.com/en-us/articles/intel-mpi-library-for-linux-kb/performance-and-optimization/ en-us Introduction :
This document explains how to build GAMESS using the Intel Software products:
Intel® C++ Compiler for Linux,
Intel® Fortran Compiler for LINUX,
Intel® MKL,
Intel® MPI for Linux.


Version :
GAMESS version January 12, 2009 R3 for 64 bit IA64/x86_64.

Obtaining Source Code :
The GAMESS sources can be downloaded here.

Prerequisites :
Should be installed Intel® Compilers with Intel® MKL and Intel® MPI for Linux.

Environment Set Up :
Environment variables for the Intel(R) C++ Compiler Professional Edition for Linux, Intel(R) Fortran Compiler Professional Edition for Linux and Intel(R) MPI should be set.
E.g.
$export INTEL_COMPILER_TOPDIR="/opt/intel/Compiler/11.1/046"
$. $INTEL_COMPILER_TOPDIR/bin/intel64/ifortvars_intel64.sh
$. $INTEL_COMPILER_TOPDIR/bin/intel64/iccvars_intel64.sh
$. /opt/intel/impi/3.2.1.009/bin64/mpivars.sh

Building the Application :
1)Copy/move tar file gamess-current.tar.gz to the directory /opt.

2)Decompress source files
$ tar -zxvf gamess-current.tar.gz
.
3)
$cd ./gamess
.
4) Creating actvte.x file:
$cd ./tools
$cp actvte.code actvte.f
Replace all "*UNX" by " "(4 spaces with out " ") in the file actvte.f. Can be used any text editor.
$ifort -o actvte.x actvte.f
$rm actvte.f
$cd ..
.
5)Building the Distributed Data Interface(DDI) with Intel(R) MPI:
$cd ./ddi
a) Editing file ./compddi.
Set machine type (approximately line 18):
set TARGET=linux-ia64
Set MPI communication layer (approximately line 48):
set COMM = mpi
Set include directory for Intel® MPI (approximately line 105):
set MPI_INCLUDE_PATH = '-I/net/spdr62/opt/spdtools/impi/intel64/3.2.011/include64'
b)Build DDI with Intel(R) MPI
$ ./compddi >&compddi.log
c) If building completed successfully then library libddi.a will appear. Otherwise check compddi.log for errors.
d) $cd ..
.
6) Compiling the GAMESS:
a) Editing file ./comp
Set machine type (approximately line 15):
set TARGET=linux-ia64
Set the GAMESS root directory (approximately line 16):
chdir /opt/gamess
Uncomment line 1461:
setenv MKL_SERIAL YES
.
b) Editing file ./compall:
Set machine type (approximately line 16):
set TARGET=linux-ia64
Set the GAMESS root directory (approximately line 17):
chdir /opt/gamess
Set to use Intel® C++ Compiler (approximately line 70):
if ($TARGET == linux-ia64) set CCOMP='icc'
c) Compiling the GAMESS:
$compall >&compall.log
Check file compall.log for errors.
d)
$cd ..
.
7)Liniking the GAMESS with Intel® Software products:
a) Editing file ./lked
Set machine type (approximately line 18):
set TARGET=linux-ia64
Set the GAMESS root directory (approximately line 19):
chdir /opt/games
Set MKL environment (approximately line 509):
setenv MKLPATH /net/spdr62/opt/spdtools/compiler/cpro/Compiler/11.1/046/mkl/lib/em64t
setenv MKL_SERIAL YES
set mklver=10
Set the message passing libraries in a single line (approximately line 714):
set MSG_LIBRARIES='../ddi/libddi.a -L/net/spdr62/opt/spdtools/impi/intel64/3.2.011/lib64 -lmpi -lmpigf -lmpigi -lrt -lpthread'
b) Link the GAMESS
$./lked >&lked.log
If linking completed successfully then executable file gamess.00.x will appear. Otherwise check lked.log for errors.

Running the Application :
This section below describes how to execute GAMESS with Intel® MPI. For further information check file ./ddi/readme.ddi.
For the testing GAMESS will be used script rungms as the base.
1)
Only few amends are needed.
Set the target for execution to mpi (line 59):
set TARGET=mpi
.
Set a directory SCR where large temporary files can reside(line 60):
E.g.
set SCR=/opt/gamess/tests
.
Correct the setting environment variables ERICFMT and MCPPATH (lines 127and 128):
E.g.
setenv ERICFMT /opt/gamess/ericfmt.dat
setenv MCPPATH /opt/gamess/mcpdata
.
Replace all “~$USER” by “/opt/gamess/tests”. Or by other directory.
NOTE: Directory /opt/gamess/tests/scr should exist. If no then create it.
Replace all “/home/mike/gamess” by “/opt/gamess”.
Correct the setting environment variables for Intel® MKL and MPI (lines 948 and 953):
E.g.
setenv LD_LIBRARY_PATH /opt/Compiler/11.1/046/mkl/lib/em64t
setenv LD_LIBRARY_PATH /opt/intel/impi/intel64/3.2.011/lib64:$LD_LIBRARY_PATH
.
Correct setting environment variables to execution Intel® MPI path (line 954):
E.g. set path=(/opt/intel/impi/intel64/3.2.011/bin64 $path)
.
Done.
2)
Now choose the testcase from directory ./tests and run GAMESS.
E.g.
$./rungms exam08
The output data will be stored in the directory /opt/gamess/scr.

3) To execute GAMESS on 2 or more processes on 1 node:
$ ./rungms exam08 00 2
]]> http://software.intel.com/en-us/articles/building-gamess-with-intel-compilers-intel-mkl-and-intel-mpi-on-linux Wed, 26 Aug 2009 07:02:09 -0700 http://software.intel.com/en-us/articles/building-gamess-with-intel-compilers-intel-mkl-and-intel-mpi-on-linux#comments http://software.intel.com/en-us/articles/building-gamess-with-intel-compilers-intel-mkl-and-intel-mpi-on-linux Intel Software Network communities Intel® MKL Intel® MPI Library Intel® C++ Compiler for Linux* Knowledge Base Intel® Fortran Compiler for Linux* Knowledge Base Intel® MPI Library for Linux* Knowledge Base Introduction :
This document explains how to build the WRF Preprocessing System(WPS) v3.1.1 using the Intel® Fortran Compiler for Linux, for example, version 11.1.046.

Version : v3.1.1

Obtaining Source Code :
The source codes can be downloaded here. The input data for geogrid.exe can be downloaded here. The input data for ungrid.exe you can download here.

Prerequisites :
You should have installed:
1)The Weather Research & Forecasting(WRF) v3. WRF V3.1.1 installation BKM for Linux with Intel C++ and Fortran COMPILER v. 11.1 you can find here.
2)The Jasper library. Installation best know method with the Intel® Compilers you can find here.
3)The JPEG library. Installation best know method with the Intel® Compilers you can find here.
4)The Zlib  library. Installation best know method with the Intel® Compilers you can find here.
5)The NCAR Graphics* library. How to build with Intel(R) Compilers you can find here.

Environment Set Up :
You should set up environment variables for Intel(r) Fortran Compiler and netCDF. If you want to build distributed version of WPS then you should set up environment variables for Inte MPI.
E.g.
$export INTEL_COMPILER_TOPDIR="/opt/spdtools/compiler/cpro/Compiler/11.1/046"
$. $INTEL_COMPILER_TOPDIR/bin/intel64/ifortvars_intel64.sh
$export NETCDF=/opt/netcdf
$. /opt/intel/impi/3.2.1.009/bin64/mpivars.sh


Source Code Changes : none

Building the Application :
1)Copy/move tar file WPSV3.1.1.TAR.gz to the directory /opt.
2)Decompress source files
$tar -zxvf WPSV3.1.1.TAR.gz
.
3)Set up environment variables which are mentioned in section "Configuration Set Up".
4)Configure WPS
$./configure
NOTE from WPS README:
"
If the user is on a recognized architecture, the
configure script will display a list of available
compile options (usually serial vs parallel, Grib 2
enabled vs a "NO GRIB2" option).  For some OS options,
there are multiple compilers that are supported.
".
Before compile you should check variables
NCARG_ROOT
and
WRF_DIR
in the post-configure file “configure.wps”.
5)Compile WPS
$./compile
.
Running the Application :
1)
To test geogrid.exe in serial mode you should download workloads geog_v3.1.tar.gz (e.g. /opt/WPS/WPS_DATA). Then to decompress this tar file
$tar -zxvf geog_v3.1.tar.gz
.
Edit  namelist.wps file (which should be in the root WPS directory /opt/WPS):
In the section &geogrid you should change parameter  geog_data_path to path where geog_v3.1.tar.gz was decompressed(e.g. geog_data_path=/opt/WPS/WPS_DATA/geog_v3.1/geog).
Execute $ ./geogrid.exe.
When geogrid.exe has finished running, the message:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Successful completion of geogrid. !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

2)
To test ungrid.exe in serial mode you should download workloads JAN00.tar.gz. Then decompress it(/opt/WPS/WPS_DATA):
$tar -zxvf JAN00.tar.gz
.
Run g1print utility:
$./util/g1print.exe ../WPS_DATA/JAN00/2000012412.AWIPSF
.
Link in the AWIP Vtable:
$ln -sf ungrib/Variable_Tables/Vtable.AWIP Vtabl
.
Link in the GRIB data by making use of the script link_grib.csh:
$./link_grib.csh ../WPS_DATA/JAN00/2000012
.
Edit namelist.wps, and set the following:
start_date = '2000-01-24_12:00:00',
end_date = '2000-01-25_12:00:00',
interval_seconds = 21600,
Run ungrib to create the intermediate files:
$./ungrib.exe
After finishing you should get message:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Successful completion of geogrid.!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

3)
To test metgrid.exe you should run it:
$./metgrid.exe
After finishing you should get message:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Successful completion of geogrid.!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

Known Issues or Limitations :
1)
If WPS should be built by Intel MPI then change variables FC and CC by
CC=mpiicc
FC=mpiifort
in the post-configure file “configure.wps”.
2)
In file namelist.wps variable max_dom =2 (by default). But for provided workload it should be equal 1:
max_dom =1.


]]> http://software.intel.com/en-us/articles/wps-v311-installation-bkm-for-linux-with-intel-fortran-compiler-v-111 Wed, 19 Aug 2009 05:33:56 -0700 http://software.intel.com/en-us/articles/wps-v311-installation-bkm-for-linux-with-intel-fortran-compiler-v-111#comments http://software.intel.com/en-us/articles/wps-v311-installation-bkm-for-linux-with-intel-fortran-compiler-v-111 Parallel Programming ISN General Intel® MPI Library Intel® C++ Compiler for Linux* Knowledge Base Intel® Fortran Compiler for Linux* Knowledge Base Intel® MPI Library for Linux* Knowledge Base