To compute \(v_{cond}(\mathbf{r})\) you will have to install

  • our modified vesion of GAMESS-US
  • the SLATEC library
  • our v_cond routines

Find below a Linux sample installation for the Lisa cluster of the dutch high performance computing center SURFsara.

Prerequisites

You will need

For our Lisa installation make them available with the command

module load fortran/intel c/intel/64 mkl/64

GAMESS-US Install

Please register as GAMESS-US user online at the Gordon research group at Iowa State University, US. You can then obtain the most recent version of GAMESS-US. For our purposes we will install a modiefied version of GAMESS-US that builds up on the GAMESS-US version 1 OCT 2010 (R1).

Extensive installation instructions for GAMESS-US can be found in the ./gamess/misc/readme.unix.

Here we continue with the Lisa installation.

Configure GAMESS-US installation

To configure your installation run

cd gamess
csh config

For Lisa we set

    target machine: linux64
    Fortran: ifort
    version: 13
    math libraries: mkl
    mkl path: /sara/sw/mkl-11.0.2/composer_xe_2013.2.146/mkl/
    communication library: sockets
Compile GAMESS-US distributed data interface (ddi)

To compile the ddi run

cd ddi
csh compddi

Then move ddikick.x to the GAMESS-US installation directory

mv ddikick.x ..

and leave the ddi directory

cd ..
Compile and link GAMESS-US

To compile the GAMESS-US routines run

csh compall

If needed, add execution permision to comp

chmod u+x comp

Before linking GAMESS-US the install.info needs to be modified change 

setenv GMS_MATHLIB_PATH    /sara/sw/mkl-11.0.2/composer_xe_2013.2.146/mkl///lib/em64t

to

setenv GMS_MATHLIB_PATH    /sara/sw/mkl-11.0.2/composer_xe_2013.2.146/mkl/lib/intel64

and add the line

setenv GMS_MKL_VERNO       11

Finally, link GAMESS-US

csh lked gamess
Modify execution script

In the file rungmsvcond set the SCR and PATH_TO_GAMESS variables.

A choice for the Lisa SCR is

set SCR=/home/$USER/scr/

where you need to make sure that the directory /home/$USER/scr/ exists.

Add execution permision to rungmsvcond

chmod u+x rungmsvcond

And, if desired, create a link to the binary file in ~/bin

ln -s rungmsvcond ~/bin/.

Compiling the SLATEC library

SLATEC Common Mathematical Library is a comprehensive software library containing over 1400 general purpose mathematical and statistical routines written in Fortran 77. Here we compile the static library of a slightly modiefied version that is adapted to the Lisa cluster.

Enter the SLATEC static directory

cd ../slatec/static

Type 

make

to compile the routines and create the library.

Compiling the v_cond routines

Enter the v_cond directory

cd ../../v_cond

and run

. comp.sh

to compile vcond.exe. Eventually create a link to the binary file in ~/bin

ln -s vcond.exe ~/bin/.