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

[Kirk Peterson]

Dear Jacek,

sorry, I should have been a bit more specific - I was actually trying -tp=sandybridge-64

-Kirk

On Nov 7, 2012, at 2:55 AM, Jacek Antoni Klos <jklos at umd.edu> wrote:

> Dear Kirk, 
> 
> I don't have a PGI compiler, but have you tried -tp=sandybridge-64 to specify 64bit architecture? Or -tp=sandybridge is by default 64bit?  
> 
> Best
> Jacek 
> 
> On Nov 6, 2012, at 6:01 PM, Kirk Peterson wrote:
> 
>> 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
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> 
> Jacek Klos, Research Assistant Professor
> Department of Chemistry
> University of Maryland
> College Park, MD 20742
> tel:301-405-1384
> fax:301-314-9121
> jklos at umd.edu
> 
> 
>