Pavlo Solntsev
pavlo.solntsev@gmail.com
I got the message by doing SA-CASSCF over two doublet and quartet. Error has gone by switching to average over two doublets only. I will try to get this solution first and then will use it to add triplet states. If i get the same error i will let you know.
I already overwrote the output file. SO i need to repeat the calculations once again to reproduce the error.
Pavlo.
On Thu Jan 9 '14 3:48pm, Alex Granovsky wrote
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>Dear Pavlo,
>This can be quite a meaningful message, not just an artifact of some errors.
>To check this, I need your input file and the complete output file.
>All the best,
>Alex
>
>
>
>
>On Thu Jan 9 '14 6:30am, Pavlo Solntsev wrote
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>>Alex,
>>I am using the latest version of FF and spin violation still here. SS-CASSCF/Aldet (pures=.t.) I may provide an additional information if needed. I am using Firefly version 8.0.1, build number 8540
>>iMPI over 12 CPUS.
>>
>>
>>
>> ..... DONE WITH CASSCF ORBITAL UPDATE .....
>> TIMING STATISTICS ON NODE 0:
>> CPU TIME: STEP = 201.47 , TOTAL = 1576.1 SECONDS ( 26.3 MIN)
>> WALL CLOCK TIME: STEP = 200.21 , TOTAL = 1578.8 SECONDS ( 26.3 MIN)
>> CPU UTILIZATION: STEP = 100.63%, TOTAL = 99.83%
>> ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP
>> 1 -4957.029816886 -4957.029816886 0.061125 8.769E-02 3 0.0000
>> Fatal: spin purity violation!
>> ADDRESS 0xEFDB6C76 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>> TIMING STATISTICS ON NODE 0:
>> CPU TIME: STEP = 1361.78 , TOTAL = 2937.9 SECONDS ( 49.0 MIN)
>> WALL CLOCK TIME: STEP = 1362.04 , TOTAL = 2940.8 SECONDS ( 49.0 MIN)
>> CPU UTILIZATION: STEP = 99.98%, TOTAL = 99.90%
>> 178835094 WORDS OF DYNAMIC MEMORY USED
>> 8279020 BYTES OF HEAP MEMORY USED, 210622 BYTES REMAIN IN USE
>> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 20:07:35 8-JAN-2014
>>