Difference: UserSupportCompchem (1 vs. 11)

• DL Poly
• GROMACS
• NAMD 2.9

Collaborations

Installation and porting guides

Gaussian

To be completed by Daniele

CRYSTAL

To be completed by Alessandro

Tools

DL_POLY 4.02

Sequential executable

Needed for compilation are:

1. a FORTRAN90 compliant compiler (if the PATH to it is not passed to the DEFAULT ENVIRONMENT PATH, then it MUST be supplied in Makefile). Note: Compiler used: native gfortran; composerxe-2011.5.220.
2. a MAKE command (Makefile interpreter in the system SHELL). Note: native make (bash shell) used.

A. Download or copy the tar file of DL_POLY_4.02 MD package in a machine with the EMI1 middleware installed, untar it in an appropriate sub-directory. Copy the file named Makefile_SRL1 and stored in the build directory into the source directory

 # cp build/Makefile_SRL1 srcmod/Makefile 

B. Edit the Makefile as follow

• set EX variable to chose the appropriate name for your executable.

Fill in the

 Generic target template 

• add “- static” to the the LDFLAGS variable:

   LDFLAGS="-static" 

ifort:
        $(MAKE) LD="ifort -o " LDFLAGS="-static" FC=ifort \
        FFLAGS="-c -O2" \
        EX=$(EX) BINROOT=$(BINROOT) $(TYPE)

C. Compile the source code

 # make < target_architecture > 

After the compile procedure you should find into the executable directory the DL_POLY executable. To be sure that the executable is statically linked, run the following command

 # ldd < executable_name > 

You can use the executable and submit it to the GRID environment.

Parallel executable

Needed for compilation are:

1. a FORTRAN90 compliant compiler (if the PATH to it is not passed to the DEFAULT ENVIRONMENT PATH, then it MUST be supplied in Makefile). Note: Compiler used: native gfortran; composerxe-2011.5.220.
2. MPI libraries COMPILED for the architecture and the compiler to be used (if the PATH to them is not passed to the DEFAULT ENVIRONMENT PATH, then it MUST be supplied in Makefile). Note: MPI library used: mpich2-1.4.1.
3. a MAKE command (Makefile interpreter in the system SHELL). Note: native make (bash shell) used

Contact your Admin if the needed software is missing or not available.

A. Download or copy the tar file of DL_POLY_4.02 MD package in a machine with the EMI1 middleware installed, untar it in an appropriate sub-directory. Copy the file named Makefile_MPI and stored in the build directory into the source directory

 # cp build/Makefile_MPI srcmod/Makefile 

B. Edit the Makefile as follow

• set EX variable to chose the appropriate name for your executable.

Using ifort compiler

• The version of the ifort compiler installed (composerxe-2011.5.220) comes with integrated mpi libraies. In this porting procedure we made use of the standard mpich2-1.4.1 library compiled with ifort. Be sure that the mpif90 compiler is set and uses ifort. The following command may help you on that.

   # which mpif90 

  If not, replace the mpif90 compiler in the LD and FC variables with the full path or contact the System Admin.

• add the specific target architecture

#======== ifort (parallel) =======================================
ifort:
        $(MAKE) LD=" mpif90 -o " LDFLAGS=" " FC=mpif90 \
        FFLAGS="-c -O2" \
        EX=$(EX) BINROOT=$(BINROOT) $(TYPE)

C. Compile the source code

 # make < target_architecture > 

After the compile procedure you should find into the executable directory the DL_POLY executable. In this case the executable is dynamically linked. To obtain an executable statically linked, add “- static” to the LDFLAGS variable under the “gfortran” target architecture:

 LDFLAGS="-static" 

You can use the executable and submit it to the GRID environment.

NAMD (2.9)

Application description

Parellel executable

A. Unpack NAMD and matching Charm++ source code and enter directory:

  tar xzf NAMD_2.9_Source.tar.gz
  cd NAMD_2.9_Source
  tar xf charm-6.4.0.tar
  cd charm-6.4.0

B. Build and test the Charm++/Converse library (multicore version):

  ./build charm++ mpi-linux-x86_64 --with-production
  cd mpi-linux-x86_64/tests/charm++/megatest
  make pgm
  ./pgm +p4   (multicore implementation does not support multiple nodes)
  cd ../../../../..

C. Build and test the Charm++/Converse library (MPI version):

 env MPICXX=mpicxx ./build charm++ mpi-linux-x86_64 --with-production
  cd mpi-linux-x86_64/tests/charm++/megatest
  make pgm
  mpirun -n 4 ./pgm    (run as any other MPI program on your cluster)
  cd ../../../../..

D. Download and install TCL and FFTW libraries: (cd to NAMD_2.9_Source if you're not already there)

  wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
  tar xzf fftw-linux-x86_64.tar.gz
  mv linux-x86_64 fftw
  wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64.tar.gz
  wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64-threaded.tar.gz
  tar xzf tcl8.5.9-linux-x86_64.tar.gz
  tar xzf tcl8.5.9-linux-x86_64-threaded.tar.gz
  mv tcl8.5.9-linux-x86_64 tcl
  mv tcl8.5.9-linux-x86_64-threaded tcl-threaded

E. Edit configuration files as follow fill in the path of the needed libraries:

$ cat arch/Linux-x86_64-grid.arch 
NAMD_ARCH = Linux-x86_64
CHARMARCH = mpi-linux-x86_64
CXX = /opt/openmpi-1.4.3-gfortran44/bin/mpic++  -m64 -O3
CXXOPTS = -fexpensive-optimizations -ffast-math 
CC = /opt/openmpi-1.4.3-gfortran44/bin/mpicc -m64 -O3
COPTS = -fexpensive-optimizations -ffast-math

F. Set up build directory and compile: MPI version:

  ./config Linux-x86_64-grid --charm-arch mpi-linux-x86_64
  cd Linux-x86_64-grid
  make   (or gmake -j4, which should run faster)

G. Quick tests using one and two processes: (this is a 66-atom simulation so don't expect any speedup)

  ./namd2 src/alanin

 # export CPPFLAGS=-I$FFTPATH/include 

 # export LDFLAGS=-L$FFTPATH/lib 

 # ./configure --prefix=$GROMACSPATH/gromacs --disable-x86-64-sse --with-fft={fftw3,fftw2,mkl} --enable-all-static 

 # export CPPFLAGS=-I$FFTPATH/include $MPIPATH/include 

 # export LDFLAGS=-L$FFTPATH/lib $MPIPATH/lib 

 # ./configure --prefix=$GROMACSPATH/gromacs --program-suffix=-mpi --disable-x86-64-sse --with-fft={fftw3,fftw2,mkl} --enable-all-static --enable-mpi 

• VO in use: COMPCHEM (http://www3.compchem.unipg.it)

GROMCAS

Application description

• Web Site: http://www.gromacs.org/
• VO in use: COMPCHEM (http://www3.compchem.unipg.it)

<-- VO Contact: Alessandro Costantini, University of Perugia (Italy) – alessandro.costantini@dmi.unipg.it -->

GROMACS 4.5.5

Sequential executable

Needed for compilation are:

1. a FORTRAN90 compliant compiler (the PATH has to be passed setting the variable F77). Note: Compiler used: composerxe-2011.5.220.
2. a MAKE command (Makefile interpreter in the system SHELL). Note: native make (bash shell) used.
3. FFT libraries (see http://www.fftw.org/)

A. Download or copy the tar file of gromacs-4.5.5.tar.gz MD package in a machine with the gLite3.2 middleware installed, untar it in an appropriate sub-directory. B. Set the following variables

 # export CPPFLAGS=-I/include 

 # export LDFLAGS=-L/lib 

 # ./configure --prefix=/gromacs --disable-x86-64-sse --with-fft= --enable-all-static 

 # make 

 # make install 

After the compile procedure you should find into the /gromacs/bin directory the mdrun executable. To be sure that the executable is statically linked, run the following command

 # ldd mdrun 

You can use the executable and submit it to the GRID environment.

Parellel executable

Needed for compilation are:

1. a FORTRAN90 compliant compiler (the PATH has to be passed setting the variable F77). Note: Compiler used: composerxe-2011.5.220.
2. a MAKE command (Makefile interpreter in the system SHELL). Note: native make (bash shell) used.
3. FFT libraries (see http://www.fftw.org/)
4. MPI libraries

A. Download or copy the tar file of gromacs-4.5.5.tar.gz MD package in a machine with the gLite3.2 middleware installed, untar it in an appropriate sub-directory. B. Set the following variables

 # export CPPFLAGS=-I/include /include 

 # export LDFLAGS=-L/lib /lib 

 # ./configure --prefix=/gromacs --program-suffix=-mpi --disable-x86-64-sse --with-fft= --enable-all-static --enable-mpi 

 # make 

 # make install 

After the compile procedure you should find into the /gromacs/bin directory the mdrun-mpi executable. To be sure that the executable is statically linked, run the following command

 # ldd mdrun-mpi 

You can use the executable and submit it to the GRID environment.

• AppDB at EGI -- EU level -- link to EGI AppDB

• AppDB at IGI -- IT level -- link to IGI AppDB

• Scientific Contact: W. Smith, CSE Department, STFC Daresbury Laboratory, UK
• Web Site: http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/
• VO in use: COMPCHEM (http://www.compchem.unipg.it)

<--   * VO Contact: Pacifici Leonardo, University of Perugia (Italy) – xleo@dyn.unipg.it -->

1. a FORTRAN90 compliant compiler (if the PATH to it is not passed to the DEFAULT ENVIRONMENT PATH, then it MUST be supplied in Makefile). Note: Compiler used: native gfortran; composerxe-2011.5.220.
2. a MAKE command (Makefile interpreter in the system SHELL). Note: native make (bash shell) used.

 # cp build/MakeSEQ srcmod/Makefile 

• set EX variable to chose the appropriate name for your executable.

• add “- static” to the the LDFLAGS variable under the gfortran target architecture:

   LDFLAGS="-static" 

• add the specific target architecture

 # make < target_architecture > 

 # ldd < executable_name > 

You can use the executable and submit it to the GRID environment.

Parallel executable

Needed for compilation are:

1. a FORTRAN90 compliant compiler (if the PATH to it is not passed to the DEFAULT ENVIRONMENT PATH, then it MUST be supplied in Makefile). Note: Compiler used: native gfortran; composerxe-2011.5.220.
2. MPI libraries COMPILED for the architecture and the compiler to be used (if the PATH to them is not passed to the DEFAULT ENVIRONMENT PATH, then it MUST be supplied in Makefile). Note: MPI library used: mpich2-1.4.1.
3. a MAKE command (Makefile interpreter in the system SHELL). Note: native make (bash shell) used

Contact your Admin if the needed software is missing or not available.

A. Download or copy the tar file of DL_POLY_2.20 MD package in a machine with the gLite3.2 middleware installed, untar it in an appropriate sub-directory. Copy the file named MakePAR and stored in the build directory into the srcmod directory

 # cp build/MakePAR srcmod/Makefile 

B. Edit the Makefile as follow

• set EX variable to chose the appropriate name for your executable.

Using gfortran compiler - the architecture is already set in the MakePAR file

• be sure that the mpif90 compiler is set and uses gfortran. The following command may help you on that.

   #which mpif90 

  If not, replace the mpif90 compiler in the LD and FC variables with the full path or contact the System Admin.

Using ifort compiler

• The version of the ifort compiler installed (composerxe-2011.5.220) comes with integrated mpi libraies. In this porting procedure we made use of the standard mpich2-1.4.1 library compiled with ifort. Be sure that the mpif90 compiler is set and uses ifort. The following command may help you on that.

   # which mpif90 

  If not, replace the mpif90 compiler in the LD and FC variables with the full path or contact the System Admin.

• add the specific target architecture

#======== ifort (parallel) =======================================
ifort:
        $(MAKE) LD=" mpif90 -o " LDFLAGS=" " FC=mpif90 \
        FFLAGS="-c -O2" \
        EX=$(EX) BINROOT=$(BINROOT) $(TYPE)

C. Compile the source code

 # make < target_architecture > 

After the compile procedure you should find into the executable directory the DL_POLY executable. In this case the executable is dynamically linked. To obtain an executable statically linked, add “- static” to the LDFLAGS variable under the “gfortran” target architecture:

 LDFLAGS="-static" 

Installation and porting guides

The following best practices document aims to provide some hints and examples on how to configure and compile some Computational Chemistry related applications on a grid based infrastructure.

DL_POLY

Application description

-Scientific Contact: W. Smith, CSE Department, STFC Daresbury Laboratory, UK

-Web Site: http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/

-Name of VO: COMPCHEM

-VO Contact: Pacifici Leonardo, University of Perugia (Italy) – xleo@dyn.unipg.it

DL_POLY 2.20

Sequential executable

Needed for compilation are: 1) a FORTRAN90 compliant compiler (if the PATH to it is not passed to the DEFAULT ENVIRONMENT PATH, then it MUST be supplied in Makefile). Note: Compiler used: native gfortran; composerxe-2011.5.220 2) a MAKE command (Makefile interpreter in the system SHELL). Note: native make (bash shell) used Contact your System Admin if the needed software is missing or not available.

Download or copy the tar file of DL_POLY_2.20 MD package in a machine with the gLite3.2 middleware installed, untar it in an appropriate sub-directory. Copy the file named MakeSEQ and stored in the build directory into the srcmod directory

cp build/MakeSEQ srcmod/Makefile

The file enable to compile the source code to obtain the sequential version of the executable

Edit the Makefile as follow - set EX variable to chose the appropriate name for your executable

Using gfortran compiler - the architecture is already set in the MakePAR file - add “- static” to the the LDFLAGS variable under the gfortran target architecture:

LDFLAGS="-static"

Using ifort compiler - add the specific target architecture #======== ifort (serial) =================================== ifort: $(MAKE) LD="ifort -o " LDFLAGS="-static" FC=ifort FFLAGS="-c -O2" EX=$(EX) BINROOT=$(BINROOT) $(TYPE)

Compile the source code #make Note: for other architectures, please refer to the appropriate OS user guide or contact the System Admin.

After the compiling procedure you should find into the “executable” directory the DL_POLY executable. To be sure that the executable is statically linked, run the following command #ldd “not a dynamic executable should be visualized.

You can use the executable and submit it to the GRID environment.

DL_POLY 3.09

AppDB at EGI -- EU level -- link to EGI AppDB

AppDB at IGI -- IT level -- link to IGI AppDB

Here an overview of the applications currently ported in the GRID environment is presented.

User Guides for the application porting for specific applications will be ready as soon as possible.

-- AlessandroCostantini - 2011-12-12