[molpro-user] Error in atomic MRCI calculation
Jacek Antoni Klos
jklos at umd.edu
Thu Oct 17 18:09:54 BST 2013
Hi Kirk,
For the first simple Ar++ input on a single CPU I get:
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 0.97976698 (fixed) 0.97976698 (relaxed) 0.97976698 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00000000 0.00000000 0.00000000
Singles 0.02017686 -0.04486530 -0.04523828
Pairs 0.02155131 -0.06715187 -0.06677889
Total 1.04172817 -0.11201717 -0.11201717
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -525.28328607
Nuclear energy 0.00000000
Kinetic energy 525.13810372
One electron energy -709.40672453
Two electron energy 184.01142129
Virial quotient -1.00048977
Correlation energy -0.11201717
!MRCI STATE 1.1 Energy -525.395303234373
!MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Cluster corrected energies -525.39997751 (Davidson, fixed reference)
Cluster corrected energies -525.39997751 (Davidson, relaxed reference)
Cluster corrected energies -525.39997751 (Davidson, rotated reference)
Cluster corrected energies -525.39763935 (Pople, fixed reference)
Cluster corrected energies -525.39763935 (Pople, relaxed reference)
Cluster corrected energies -525.39763935 (Pople, rotated reference)
For the run with 4 CPUS the energies are:
RESULTS FOR STATE 1.1
=====================
Maximum overlap with reference state 2
Coefficient of reference function: C(0) = 0.97976697 (fixed) 0.97976697 (relaxed) 0.97976697 (rotated)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals Infinity NaN NaN
Singles Infinity -Infinity NaN
Pairs Infinity Infinity NaN
Total Infinity NaN NaN
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -525.28328607
Nuclear energy 0.00000000
Kinetic energy 525.13810092
One electron energy -709.40672185
Two electron energy 184.01141862
Virial quotient -1.00048978
Correlation energy -0.11201717
!MRCI STATE 1.1 Energy -525.395303234293
!MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Cluster corrected energies -Infinity (Davidson, fixed reference)
Cluster corrected energies -525.39997751 (Davidson, relaxed reference)
Cluster corrected energies -525.39997751 (Davidson, rotated reference)
Cluster corrected energies -525.28328607 (Pople, fixed reference)
Cluster corrected energies -525.39763935 (Pople, relaxed reference)
Cluster corrected energies -525.39763935 (Pople, rotated reference)
Looks like fixed reference energies are destroyed in the parallel run. I also get energies that are different then those reported in Lorenzo's post. How
they compare to your run?
Jacek
On Oct 17, 2013, at 12:55 PM, "Peterson, Kirk" <kipeters at wsu.edu>
wrote:
> Jacek,
>
> what energies did you get for the simple Ar++ case? I got very different ones than Lorenzo (by more than 1 Eh). Also, as in your case no infinities in serial but lots of infinities with multiple cores (on my Mac). This is with a pretty recent build of the developer's version.
>
> best,
>
> -Kirk
>
> On Oct 17, 2013, at 8:53 AM, Jacek Antoni Klos <jklos at umd.edu> wrote:
>
>> Hi Lorenzo,
>>
>> Yes, with this larger input the NaNs and infinities appear for single and parallel execution, both on Mac and PC-Linux platforms with 2012.1/intel/mkl.
>> Let me note, that these infinities appear only for the part of your input where you do 9-state MRCI. I think
>> you need to extend active space in this case, try to put OCC,11 and the infinities will disappear.
>>
>>
>> Best
>> Jacek
>>
>>
>>
>> On Oct 17, 2013, at 11:29 AM, Lorenzo Lodi <l.lodi at ucl.ac.uk> wrote:
>>
>>> On 17/10/13 16:05, Jacek Antoni Klos wrote:
>>>> Hi Lorenzo,
>>>>
>>>> I ran your input and I don't observe any infinities if I use single CPU.
>>>>
>>>> However when I ran this input with 2 or more CPUS in parallel, there are infinities in the output as you
>>>> observe. I used 2012.1.
>>>
>>> Thank you for your feedback, Jacek! I ran my input again with versions
>>> 2012 and 2010 compiled with gcc or intel compiler and I have infinities
>>> in all cases (actually, the molpro2012/intel combination gives me a
>>> segmentation fault error at CASSCF but this is not related with this
>>> specific input, anyway).
>>> I attached a larger input which also has these infinities and NaNs (runs
>>> in ~1 second).
>>>
>>> Lorenzo
>>>
>>>
>>>>
>>>> On Oct 17, 2013, at 9:34 AM, Lorenzo Lodi <l.lodi at ucl.ac.uk>
>>>> wrote:
>>>>
>>>>> Consider the following minimalist calculation for the 3P ground term of
>>>>> Ar++:
>>>>>
>>>>> *** Calculation for Ar++
>>>>>
>>>>> basis={default, cc-pVDZ}
>>>>> NOSYM
>>>>> geometry={Ar}
>>>>>
>>>>> {CASSCF; OCC, 9; CLOSED,5; FROZEN,0; WF, elec=16, sym=1,spin=2;state,3;}
>>>>> {MRCI ; OCC, 9; CLOSED,5; CORE,5; WF, elec=16, sym=1,spin=2;state,3; }
>>>>>
>>>>> CASSCF runs without problems and gives E=-526.817022986694.
>>>>> MRCI also runs and gives a MRCI energy E=-526.92881183. However, in many
>>>>> places I get `infinities', e.g.:
>>>>>
>>>>>
>>>>>
>>>>> Energy contributions of singly external configurations for state 1
>>>>> ==================================================================
>>>>>
>>>>> NUMBER NORM ECORR1 OCCUPATION
>>>>>
>>>>> 1 0.00000000 -Infinity
>>>>> 1022
>>>>> 2 0.00000000 +Infinity
>>>>> 0122
>>>>> 5 0.00236458 -Infinity
>>>>> 1220
>>>>>
>>>>>
>>>>> Energy contributions of configuration classes
>>>>>
>>>>> CLASS SQ.NORM ECORR1 ECORR2
>>>>> +++++++++++++++++++++++++++++++++++++++++++++++++++
>>>>> Internals +Infinity NaN NaN
>>>>> Singles +Infinity -Infinity NaN
>>>>> Pairs +Infinity +Infinity NaN
>>>>> Total +Infinity NaN NaN
>>>>> +++++++++++++++++++++++++++++++++++++++++++++++++++
>>>>>
>>>>>
>>>>> Reference energy -526.81702299
>>>>> Nuclear energy 0.00000000
>>>>> Kinetic energy 525.51796052
>>>>> One electron energy -711.13604804
>>>>> Two electron energy 184.20723620
>>>>> Virial quotient -1.00268469
>>>>> Correlation energy -0.11178885
>>>>> !MRCI STATE 1.1 Energy -526.928811837479
>>>>>
>>>>> !MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000
>>>>> 0.00000000
>>>>> Dipole moment /Debye 0.00000000 0.00000000
>>>>> 0.00000000
>>>>>
>>>>> Cluster corrected energies -Infinity (Davidson, fixed
>>>>> reference)
>>>>> Cluster corrected energies -526.93344888 (Davidson, relaxed
>>>>> reference)
>>>>> Cluster corrected energies -526.93344888 (Davidson, rotated
>>>>> reference)
>>>>>
>>>>>
>>>>>
>>>>> If I do the MRCI calculation for one state only I obtain slightly larger
>>>>> energies (E(MRCI)=-526.928597650037) but no `infinities' in the output.
>>>>> What causes this problem? Is it because I'm running without point-group
>>>>> symmetry?
>>>>>
>>>>> Any input would be appreciated :)
>>>>>
>>>>> Regards,
>>>>> Lorenzo
>>>>>
>>>>> _______________________________________________
>>>>> Molpro-user mailing list
>>>>> Molpro-user at molpro.net
>>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>>
>>>
>>> <argon_plus_plus.inp>
>>
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