Molpro quantum chemistry package | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Molpro: Primary platforms
Molpro is tested regularly on the following machines.
| System | Parallel | Fortran Compiler | Additional Information | Tested by |
|---|---|---|---|---|
| Fujitsu PRIMEQUEST | TCGMSG-MPI | Intel 10.1 | Itanium; mkl 10.0 | Fujitsu Laboratories of Europe |
| Fujitsu PRIMERGY | TCGMSG-MPI | Intel 10.1 | Xeon EM64T, Opteron; mkl 10.0 | Fujitsu Laboratories of Europe |
| Fujitsu SPARC Enterprise | TCGMSG-MPI | Fujitsu 7.0 | Solaris 10 | Fujitsu Laboratories of Europe |
| Linux; x86_64 | TCGMSG-MPI | Intel 12.0.2.137 | Molpro Cardiff | |
| Linux; x86_64 | TCGMSG-MPI | Pathscale 4.0.10 | Molpro Cardiff | |
| Linux; x86_64 | TCGMSG-MPI | Portland 11.10-0 | Molpro Cardiff | |
| Linux; x86_64 | TCGMSG-MPI | Gfortran 4.5.1 | openSuSE 11.4; install gcc-fortran via YaST | Molpro Cardiff |
| Linux; x86_64 | TCGMSG-MPI | G95 0.92 | g95-x86_64-64-linux.tgz | Molpro Cardiff |
| Linux; x86_64 | TCGMSG-MPI | x86 Open64 4.2.4 | Molpro Cardiff | |
| Linux; x86_64 | TCGMSG-MPI | Sun 8.5 | Molpro Cardiff | |
| Linux; i686 | TCGMSG-MPI | Intel 12.0.2.137 | Molpro Cardiff | |
| Linux; i686 | TCGMSG-MPI | Portland 11.10-0 | Molpro Cardiff | |
| Linux; i686 | TCGMSG-MPI | Gfortran 4.5.1 | openSuSE 11.4; install gcc-fortran via YaST | Molpro Cardiff |
| Linux; i686 | TCGMSG-MPI | G95 0.92 | g95-x86-linux.tgz | Molpro Cardiff |
| Linux; i686 | TCGMSG-MPI | Sun 8.5 | Molpro Cardiff | |
| Mac OS X; x86_64 | TCGMSG-MPI | Intel 12.0.0.085 | OSX 10.7.2; xcode 4.1. Check xcode compatibility | Molpro Cardiff |
| Mac OS X; x86_64 | TCGMSG-MPI | Portland 11.10-0 | OSX 10.7.2 | Molpro Cardiff |
| Max OS X; x86_64 | TCGMSG-MPI | Gfortran 4.6.1 | OSX 10.7.2; Gfortran built from source | Molpro Cardiff |
| HP-UX; Itanium (ia64) | TCGMSG-MPI | HP F90 3.2.2 | Parallel using GA built with HP-MPI | Molpro Stuttgart |
| Cray XT5 | TCGMSG-MPI | Portland 10.4-0 | Cray MPN machine 'crow' | Molpro Cardiff |
| CYGWIN; i686 | Gfortran 4.3.4 | Cygwin 1.7.7 on Windows XP | Molpro Cardiff |
A few testjobs are currently failing when run in parallel across more than one node.
Molpro: Secondary platforms
Molpro is not tested regularly on the following machines, but has worked on them in the past.
| System | Parallel | Fortran Compiler | Additional Information |
|---|---|---|---|
| SunOS; sun4u | Sun Fortran 95 | ||
| SunOS; amd64 | Sun Fortran 95 | ||
| AIX; powerpc | IBM XLF | ESSL | |
| Linux; ppc64 | TCGMSG-MPI | IBM XLF | ESSL |
| NEC SX-8 | NEC SX 2.0 |
Molpro: Unsupported platforms
Molpro does not work with the Absoft Fortran compiler on 64-bit machines. This is due to some intrinsic functions returning 4-byte integers, even when one asks for 8-byte by default. The Global Arrays toolkit does not compile with this compiler.