Building the GAMESS with Intel® Compilers, Intel® MKL and OpenMPI on Linux


Modified from the excellent tutorial Building the GAMESS with Intel® Compilers, Intel® MKL and Intel® MPI on Linux for OpenMPI which is

The prerequisites Software

  1. Intel® C++ Compiler for LINUX,
  2. Intel® Fortran Compiler for LINUX,
  3. Intel® MKL,
  4. OpenMPI for Linux.

Platform:

  1. IA64/x86_64.

Installing the Prerequisites

  1. If you are eligible for the Intel Compiler Free Download. Download the Free Non-Commercial Intel Compiler Download
  2. Compile Intel Compilers with OpenMPI. See Building OpenMPI with Intel Compiler. Make sure your pathing are properly written and sourced.

Intel Environment setup
I created a intel.sh script inside /etc/profile.d/ and put the following information inside

# cd /etc/profile.d
# touch intel.sh
# vim intel.sh

Edit the following

export INTEL_COMPILER_TOPDIR="/opt/intel/Compiler/11.1/069"
. $INTEL_COMPILER_TOPDIR/bin/intel64/ifortvars_intel64.sh
. $INTEL_COMPILER_TOPDIR/bin/intel64/iccvars_intel64.sh

Building the Application

1. Copy/move tar file gamess-current.tar.gz to the directory /opt

2 .Uncompress the tar file

# tar -zxvf gamess-current.tar.tar

3. Go to the gamess directory

# 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
# ifort -o actvte.x actvte.f
# rm actvte.f
# cd ..

5. Building the Distributed Data Interface(DDI) with OpenMPI:

# cd ddi
# vim compddi

 
5a. Editing the compddi file

## Set machine type (approximately line 18): ##
set TARGET=linux-ia64

## Set MPI communication layer (approximately line 48): ##
set COMM = mpi

## Set include directory for OpenMPI (approximately line 105): ##
## where is mpi header "mpi.h" is located ##
set MPI_INCLUDE_PATH = '-I/usr/mpi/intel/include'

5b. Compile compddi with OpenMPI

## Build DDI with OpenMPI ##
# ./compddi
# cd ..

If building completed successfully then library libddi.a will appear. Otherwise check compddi.log for errors.

6. Compiling the GAMESS:

6a. Editing file comp

vim comp
## Set machine type (approximately line 15): ##
set TARGET=linux-ia64

## Set the GAMESS root directory (approximately line 16): ##
chdir /opt/gamess

## Uncomment (approximately line 1461): ##
setenv MKL_SERIAL YES

6b 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'

6c Compiling the GAMESS:

# ./compall
# cd ..

7. Liniking the GAMESS with Intel® Software products:

7a Edit the file lked

## Set machine type (approximately line 18): ##
set TARGET=linux-ia64

## Set the GAMESS root directory (approximately line 19): ##
chdir /opt/games

## Check the  MKL environment (approximately line 511) is correct: for (x86_64)##
setenv  setenv MKLPATH `ls -d /opt/intel/mkl/*/lib/em64t`
set mklver=`ls /opt/intel/mkl`

## Set the message passing libraries in a single line (approximately line 710): ##
set MSG_LIBRARIES='../ddi/libddi.a -L/usr/local/lib -lmpi -lpthread'

7b Link the GAMESS

# ./lked

If linking completed successfully then executable file gamess.00.x will appear

8. Running the Application

8 Running the Application :
This section below describes how to execute GAMESS with Intel and OpenMPI. For further information check file ./ddi/readme.ddi.
For the testing GAMESS will be used script rungms as the base.

8a

## Set the target for execution to mpi (line 59): ##
set TARGET=mpi

## Set a directory SCR where large temporary files can reside(line 60): ##
set SCR=/scratch

## Correct the setting environment variables ERICFMT and MCPPATH (lines 127and 128): ##
setenv ERICFMT /opt/gamess/ericfmt.dat
setenv MCPPATH /opt/gamess/mcpdata

## Replace all “~$USER” by “/opt/gamess/tests”. Or by other directory. ##
## NOTE: Directory /scratch should exist. If no then create it. ##
## Replace all “/home/mike/gamess” by “/opt/gamess”. ##

## Correct the environment variables for Intel® MKL and OpenMPI (lines 948 and 953): ##
setenv LD_LIBRARY_PATH /opt/intel/mkl/10.2.4.032/lib/em64t $LD_LIBRARY_PATH
setenv LD_LIBRARY_PATH /usr/local/lib:$LD_LIBRARY_PATH.

## Correct setting environment variables to execution OpenMPI path (line 954): ##
set path=(/usr/local/bin $path)

Now choose the testcase from directory ./tests and run GAMESS.
$./rungms exam08
The output data will be stored in the directory /scratch.

To execute GAMESS on 2 or more processes on 1 node:
$ ./rungms exam08 00 2

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One thought on “Building the GAMESS with Intel® Compilers, Intel® MKL and OpenMPI on Linux

  1. Thank you for the great post. I was able to compile and link GAMESS with openMPI, however I am having issues with ‘rungms’ script, mostly because it is bloated with code lines not pertinent to my system and I am not good with C-shell scriptimg. I have a personal workstation with 8 cores (so basically one node) running on Ubuntu 12.04 64-bit. I am getting an error about NNODES being undefined… I am wondering can you please post the entire ‘rungms’ script that would be applicable for my system. Thanks again!

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