running a RASSI calculation for Er mononuclear complexes

Posted by Saurabh Kumar Singh on May 04, 2013 at 13:02:29:

I am trying to run the RASSI calculations for Er mononuclear complex with 35 quartets as well the 112 doublets. I submit the calculations and it shows it is running from 3-4 days but there are no updates in temporary files neither in output files. I tried twice, thrice, but I am not sure what is the issue. It just stops here

EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED
SO coupling elements will be added.
EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)

Nr of states: 147

State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20

State: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2
Root nr: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1 2 3 4 5

State: 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25

State: 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45

State: 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65

State: 101102103104105106107108109110111112113114115116117118119120
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85

State: 121122123124125126127128129130131132133134135136137138139140
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102103104105

State: 141142143144145146147
JobIph: 2 2 2 2 2 2 2
Root nr: 106107108109110111112
"Er-monomer.log" 202L, 11568C

Could some one suggest me what is the problem.

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Comments:
: I am trying to run the RASSI calculations for Er mononuclear complex with 35 quartets as well the 112 doublets. I submit the calculations and it shows it is running from 3-4 days but there are no updates in temporary files neither in output files. I tried twice, thrice, but I am not sure what is the issue. It just stops here : EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED : SO coupling elements will be added. : EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED : MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: : ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING) : Nr of states: 147 : State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 : JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 : Root nr: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 : State: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 : JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 : Root nr: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1 2 3 4 5 : State: 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 : JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 : Root nr: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 : State: 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 : JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 : Root nr: 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 : State: 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 : JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 : Root nr: 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 : State: 101102103104105106107108109110111112113114115116117118119120 : JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 : Root nr: 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 : State: 121122123124125126127128129130131132133134135136137138139140 : JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 : Root nr: 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102103104105 : State: 141142143144145146147 : JobIph: 2 2 2 2 2 2 2 : Root nr: 106107108109110111112 : "Er-monomer.log" 202L, 11568C : Could some one suggest me what is the problem.

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