GAMESS 2014

Dependencies

  • FORTRAN compiler

Installation

  1. First download the tar from the main page, then:
$ tar -zxvf gamess-current.tar.gz
$ cd gamess/2014-R1
  1. Gamess configuration
$ ./config
  1. The above command is interactive, so it will ask several questions in the following
GAMESS can compile on the following 32 bit or 64 bit machines? linux64
GAMESS directory? [/share/apps/gamess/2014-R1]
GAMESS build directory? [/share/apps/gamess/2014-R1]
Version? [00]
Please enter your choice of FORTRAN? ifort
Version? 15
Enter your choice of 'mkl' or 'atlas' or 'acml' or 'none'? mkl
MKL pathname? /share/apps/intel/15/mkl
MKL version (or 'skip')? skip
Communication library ('sockets' or 'mpi')? sockets (Esta elección obedece a que la versión de MPI solo puede usarse si se cuenta con Infiniband)
Do you want to try LIBCCHEM? (yes/no)? no

then

$ cd ddi
$ ./compddi 2>&1 | tee compddi.log
$ mv ddikick.x ..
$ cd ..
$ ./compall 2>&1 | tee compall.log
$ ./lked gamess 00 2>&1 | tee lked.log

Module

#%Module1.0#####################################################################
 ##
 ## modules gamess/dec-5-2014-R1
 ##
 ## /share/apps/modules/gamess/dec-5-2014-R1  Written by Mateo Gomez-Zuluaga
 ##

 proc ModulesHelp { } {
     puts stderr "\tgamess/dec-5-2014-R1 - sets the Environment for gamess in \
     \n\tthe share directory /share/apps/gamess/dec-5-2014-R1/intel-15/mkl-15\n"
 }

 module-whatis "\n\n\tSets the environment for gamess assembler \
               \n\tbuilded with Intel 15 and MKL 15 version\n"

 # for Tcl script use only
 set       topdir     /share/apps/gamess/dec-5-2014-R1/intel-15/mkl-15
 set       version    1.2.10
 set       sys        x86_64-redhat-linux

 conflict gamess

 module load intel/15.1.10.380555
 module load mkl/15.1.10.380555

 prepend-path    PATH                        $topdir

Author

  • Mateo Gómez Zuluaga