[molpro-user] cross-compiling 2012.1 using PGI compiler for Sandy Bridge architecture

[Kirk Peterson]

Dear fellow molpro users,

while I'm waiting for an upgrade to my Intel fortran compiler, I thought I would compile Molpro 2012.1 with my PGI (v12.10) compiler specifying -tp=sandybridge so that I could get the most speed out of some new multicore Intel nodes I just installed.  The (mpp, ga-mpich2) build seemed to go just fine but all the test jobs fail with something like this in the output:

 Library entry O      S cc-pVDZ              selected for orbital group  1
 Library entry O      P cc-pVDZ              selected for orbital group  1
 Library entry O      D cc-pVDZ              selected for orbital group  1
 ? Error
 ? Unexpected non-adapted orbital
 ? The problem occurs in binput:msomat


Has anyone experience this problem, which is certainly some sort of optimization bug?  Compiling binput.F w/o optimization doesn't help.  The program compiles and runs just fine without specifying a target architecture.

best wishes,

-Kirk