[molpro-user] 2012.1 build with latest ifort

[Kirk Peterson]

Just to complete this thread, this is now fixed.  There must have been some sort of inconsistency in my library paths or something, since at some point the MRCI problem below disappeared.  For the record, I also miswrote below, one  needs to compile  multi/muwvfn.F with OPT1 (and not muaug.F).

best,

-Kirk

On Nov 10, 2012, at 1:25 PM, Kirk Peterson <kipeters at wsu.edu> wrote:

> As an update to this, the problem with multi was easy to fix, just compile muaug.F with -O2.  The real problem is in the MRCI where it hangs for a long time and eventually I get a bunch of lines like:
> 
>  Number of p-space configurations:   1
>   NON ZERO P-SP. GR.                     4  1.077040023123477E-003
>    1.37714225160409       -25.2064501018170      -5.459178924531589E-002
>   NON ZERO P-SP. GR.                     4  6.186392658566131E-003
>   0.624789661427233       -29.6917480361564      -2.083418153809529E-002
>   NON ZERO P-SP. GR.                     4  6.939620540519886E-003
>    1.18397024064320       -39.0969508512373      -3.010543263543086E-002
>   NON ZERO P-SP. GR.                     4  6.674144365430790E-003
>    1.53773711679753       -59.8632618117633      -2.557600314607719E-002
>   NON ZERO P-SP. GR.                     4  7.027066282512706E-003
>    2.43885843805420       -104.128402980249      -2.335415988501181E-002
>   NON ZERO P-SP. GR.                     4  3.631445207469497E-003
>    5.56363239276109       -440.472955145745      -1.262279756929438E-002
>   NON ZERO P-SP. GR.                     4  1.489914741162224E-003
>    12.7352403036245       -2004.81756495344      -6.351575630363697E-003
>   NON ZERO P-SP. GR.                     4  5.507653598897377E-004
>    32.3847976001225       -13037.8013700382      -2.483873309282336E-003
>   NON ZERO P-SP. GR.                     4  1.213631637853041E-004
>    84.7182220590193       -90053.2547920299      -9.407555661536559E-004
> 
> everything else in h2o_vdz.test runs fine up until then.  The odd thing is this only happens in parallel (same build, just more than 1 core requested) and only on my new Intel Sandy Bridge processors (works fine on slightly older Nehalem procs).  I've tried ifort v13.0.1 and also ifort v12.1.6  with the same result.  This parallel build uses auto-ga-mpich2 .
> 
> a older build with ifort v11.1 works fine, but unfortunately I can't use this much since my Centos 6.0 upgrade has broken this compiler.
> 
> any hints or suggestions?
> 
> -Kirk
> 
> PS - in case it's not clear, this is a linux build.
> 
> 
>> 
>> 
>>> Hi,
>>> 
>>> has anyone successfully built molpro2012.1 with the latest ifort, i.e., v13.0.1 ?  It seems to compile and link fine, but when running h2o_vdz.test it dies in multi with a segmentation fault:
>>> 
>>> ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME
>>> 
>>> 
>>> GLOBAL ERROR fehler on processor   0                                         
>>> 
>>> 
>>> I've built a mpp version (ga-mpich2) linked to the mkl library using gcc and g++ with everything else at their default settings.
>>> 
>>> best,
>>> 
>>> -Kirk
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> 
> 
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