7 SAPT installations at a glance

Table 1 presents a summary of hardware configurations, compilers, and integral/SCF packages with which SAPT has been tested. This list is meant to be used as a guide only. In case one needs to port SAPT to a new architecture, some important hints are provided in Appendix A .

Table 1: Grid of operating systems (OS) and front-end programs with which sapt2012 has been tested. Symbols used: ‘+’ – tested and working, ‘±’ – tested, some problems, ‘-’ – not working, ‘0’ – not tested. This table is only for SAPT(MP/CC). SAPT(DFT) is interfaced only with Dalton 2.0 and Orca.

OS/processor/compilera atmol1024 gamess(us) gaussian03/09 dalton 2.0 molpro

Linux/amd64 gfortran + 0 0 + 0
Linux/i386 g77b + + 0c + -d
Linux/amd64 g77e + ±f 0e + -d
Linux/i386 pgf77g + -h + 0 -d
Linux/amd64 pgf90i + ±f + + +
Linux/ifortj ±k 0 0 +0l +m
SUN OS + + +n 0 0
IBM AIX + + 0 + 0
HPUX/Itanium + 0 +n 0 0

a The systems presented in the table were tested with sapt2012. Some obsolete systems such as SGI OnK, Alpha, and IBM RS/6000 were tested at the time of the sapt2002 version and may still work with sapt2012.
b Tested on various i386 Linux systems with g77 versions 3.3.x and 3.4.x. gfortran 4.x should work with SAPT2008.2 and above.
c gaussian does not support compilation with g77.
d molpro requires a Fortran 90 compiler.
e AMD Opteron, AMD Athlon64, and Intel EM64T. Both 32-bit and 64-bit mode available. Compilation requires use of proper target flags: g77_32 or g77_64.
f The SCF package does not work in 64-bit mode. Integral files calculated with 32-bit
g77 GAMESS can be processed with 32-bit g77 or 32 and 64-bit pgf90 SAPT.
g Portland Fortran Compiler pgf77 on i386 Linux systems.
h GAMESS does not work.
i Portland Fortran Compiler pgf90 on AMD64 Linux systems.
j Intel Fortran Compiler ifort version 8.1 and above on i386 and AMD64 Linux systems.
k ATMOL does not work in 64-bit mode on AMD64.
l 64-bit mode not tested.
m Tested on AMD64 only.
n Tested with gaussian98 but should work with newer versions just as well.