GAMESS 2014¶
- Installation date: 02/09/2016
- URL: http://www.msg.ameslab.gov/GAMESS/
- Apolo version: Apolo I
- License: ACADEMIC LICENSE
Table of Contents
Dependencies¶
- FORTRAN compiler
Installation¶
- First download the tar from the main page, then:
$ tar -zxvf gamess-current.tar.gz
$ cd gamess/2014-R1
- Gamess configuration
$ ./config
- 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