[molpro-user] 2012.1 build with latest ifort
Kirk Peterson
kipeters at wsu.edu
Thu Nov 29 16:30:34 GMT 2012
Andy,
Actually since yesterday I've seen another problem that I haven't tracked down yet. This happens sometimes in MRCI, where I get errors like:
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -472.84329554 0.00000000 -0.46195997 0.13D-01 0.17D+00 0.12
1 2 2 1.00000000 0.00000000 -472.84329554 0.00000000 -0.46189591 0.13D-01 0.17D+00 0.12
1 3 3 1.00000000 0.00000000 -472.84329554 -0.00000000 -0.46211488 0.13D-01 0.17D+00 0.12
NON ZERO P-SP. GR. 1 2.307130755951903E-005
19.2205640059808 -51.3471200527126 -0.374325588561569
NON ZERO P-SP. GR. 2 -2.686130349260907E-007
5.21678081133428 -51.3471200527126 -0.101598318943532
NON ZERO P-SP. GR. 4 2.089754211453965E-006
6.99646184593371 -51.3471200527126 -0.136258075409039
NON ZERO P-SP. GR. 5 -6.320252897040746E-006
....
....
Internal expansion vectors linearly dependent.
Smallest eigenvalue of S: -0.3376972 . Vector removed
Internal expansion vectors linearly dependent.
Smallest eigenvalue of S: -0.2122623 . Vector removed
Internal expansion vectors linearly dependent.
Smallest eigenvalue of S: -0.1276288E-01. Vector removed
? Error
? No eigenvector overlaps with reference state 1
The exact same input works fine with no problems with a molpro version built on a nehalem processor rather than sandy bridge using ifort v13 . Any idea which routine I should be looking at?
best wishes,
Kirk
On Nov 29, 2012, at 4:27 AM, Andy May <MayAJ1 at Cardiff.ac.uk> wrote:
> Some more general info:
>
> There is also a bug open about this problem:
>
> https://www.molpro.net/bugzilla/show_bug.cgi?id=3916
>
> which most likely your fix of deoptimizing muwvfn.F will fix.
>
> We don't have yet the Intel 13 compiler, but will hopefully get this shortly. The list of compilers that Molpro is currently tested with can be found at:
>
> http://www.molpro.net/supported/
>
> Best wishes,
>
> Andy
>
> On 12/11/12 06:50, Kirk Peterson wrote:
>> 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
>> <mailto: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 <mailto:Molpro-user at molpro.net>
>>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>>
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
More information about the Molpro-user
mailing list