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 | y | Intel 10.1 | Itanium; mkl 10.0 | Fujitsu Laboratories of Europe |
| Fujitsu PRIMERGY | y | Intel 10.1 | Xeon EM64T, Opteron; mkl 10.0 | Fujitsu Laboratories of Europe |
| Fujitsu SPARC Enterprise | y | Fujitsu 7.0 | Solaris 10 | Fujitsu Laboratories of Europe |
| Linux; EM64T (x86_64) | y | Intel 10.1 | Molpro Cardiff | |
| Linux; AMD Opteron (x86_64) | y | Pathscale 3.2 | Molpro Cardiff | |
| Linux; AMD Opteron (x86_64) | y | Portland 7.2 | Molpro Cardiff | |
| Linux; EM64T (x86_64) | y | Gfortran 4.3.1 | openSuSE 11.0; install gcc-fortran via YaST | Molpro Cardiff |
| Linux; AMD Opteron (x86_64) | y | G95 0.91 | Molpro Cardiff | |
| Linux; Intel Itanium 2 (ia64) | y | Intel 8.1 | Molpro Cardiff | |
| Linux; Intel Xeon (i686) | y | Intel 8.1 | Molpro Cardiff | |
| Linux; Intel Xeon (i686) | y | Portland 7.2 | Molpro Cardiff | |
| Linux; Intel Xeon (i686) | y | Gfortran 4.3.1 | openSuSE 11.0; install gcc-fortran via YaST | Molpro Cardiff |
| Linux; Intel Xeon (i686) | y | G95 0.91 | Molpro Cardiff | |
| Mac OS X; x86_64 | y | Intel 10.1 | Molpro Cardiff | |
| Mac OS X; x86_64 | y | Portland 7.2 | Molpro Cardiff | |
| Max OS X; x86_64 | y | Gfortran 4.4.0 | Gfortran built from source | Molpro Cardiff |
| Mac OS X; x86_64 | n | G95 0.91 | Currently only 32 bit build | Molpro Cardiff |
| Mac OS X; i386 | y | Intel 10.1 | Molpro Cardiff | |
| Mac OS X; i386 | y | Portland 7.2 | Molpro Cardiff | |
| Mac OS X; i386 | y | Gfortran 4.4.0 | Gfortran built from source | Molpro Cardiff |
| Mac OS X; i386 | y | G95 0.91 | Molpro Cardiff | |
| HP-UX; Itanium (ia64) | n | HP F90 3.1.1 | Molpro Stuttgart |
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 |
| Cray XT series | y | Portland 7.2 | |
| Cygwin on Vista 32 bit (i686) | n | G95 0.90 | |
| SGI | ? | ||
| Sun | ? | ||
| AIX powerpc | ? | IBM XLF | |
| NEC SX-8 | n | NEC SX 2.0 | Some testjob failures |
| Mac OS X; Power Machintosh | n | XLF 8.1 |
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 (version 4-0-8) does not compile with this compiler.