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Pages: 1

#1 2017-09-19 08:34:10

Yuanqi Zhai
Member
Registered: 2017-06-27
Posts: 15

How to find JobIph files from RASSCF to start RASSI

Dear all users and developers,
    I am new to Molcas and want to get some help.
    Now when I am trying to start RASSI module, it tells that "No jobiph files found".

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSI with 2048 MB of memory
                                              at 12:01:32 Tue Sep 19 2017
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    RASSI lacks JobIph files.                                            ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  RASSI fails: No jobiph files found.
--- Stop Module:  rassi at Tue Sep 19 12:01:32 2017 /rc= _INTERNAL_ERROR_ ---

         Some internal inconsistency of the code was detected

    So I check RASSCF calculation and find no Joblph given after its 'happy landing'.
here is the input of RASSCF calculation:

&SEWARD
Douglas-Kroll
HIGH Cholesky
R02O02
AMFI
ANGM
0	0	0	Angstrom

Basis Set
Dy.ANO-RCC-VQZP.
Dy1	0	0	0	Angstrom
End of Basis Set

Basis Set
O.ANO-RCC-VTZP.
O1   0     0     1.74 Angstrom
End of Basis Set

&RASSCF
CIMX
200
charge
+1
Spin
6
ciroot
21 21 1
Nactel
9 0 0
Ras2
7
ORBL
nocore
ORBA
compact

Meanwhile, spin = 4 and 2 are performed independently.

So, my question is how to find the JobIph files in the correct location?

regards,
Yuanqi Zhai

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#2 2017-09-19 19:23:48

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: How to find JobIph files from RASSCF to start RASSI

The JobIph files are saved in $WorkDir. If you want to use them later, you have to use the same WorkDir, or copy them elsewhere, as in:

&RASSCF
...

> COPY $Project.JobIph $CurrDir/doublet.JobIph

and similar for the quartet, and then:

> COPY $CurrDir/doublet.JobIph JOB001
> COPY $CurrDir/quartet.JobIph JOB002

&RASSI
...

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#3 2017-09-20 09:32:09

Yuanqi Zhai
Member
Registered: 2017-06-27
Posts: 15

Re: How to find JobIph files from RASSCF to start RASSI

Dear Ignacio,
        Thanks for your kindly reply, and finally I got JobIph files for all multiples.

        Then, I will start RASSI and Single_aniso calculations to get g tensors and crystal-field parameters.

&RASSI
spinorbit
nrofjobiphs=3 21 128 130;1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21；1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128;1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21;1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
mees
PROP
          3
           'ANGMOM' 1
           'ANGMOM' 2
           'ANGMOM' 3
ejob

&single_aniso
mltp
16
16 16 14 14 12 12 10 10 8 8 6 6 4 4 2 2
crys
Dy
quax
2

        But mistakes come:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSI with 2048 MB of memory
                                              at 21:27:36 Wed Sep 20 2017
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error reading standard input.                                        ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  RASSI input near line nr.                    4
--- Stop Module:  rassi at Wed Sep 20 21:27:36 2017 /rc= _INTERNAL_ERROR_ ---

         Some internal inconsistency of the code was detected

Non-zero return code - check program input/output
--- Stop Module:  auto at Wed Sep 20 21:27:40 2017 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 18 minutes and 10 seconds

     And I do not know what it means.

     Besides, I think I will meet other problems and hope that you could give me a hand in the future, thanks in advance.

regards,
Yuanqi Zhai

Last edited by Yuanqi Zhai (2017-09-20 14:42:29)

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#4 2017-09-20 23:28:34

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: How to find JobIph files from RASSCF to start RASSI

It means that there is an error "near" line 4. The problem is probably your very long lines with the state numbers. I think the maximum line length molcas will read (after splitting at "=" and ";") is 180 characters. If you are interested in all states in your JobIph files, you should be able to write:

nrofjobiphs = 3 all

otherwise try splitting your input in several lines.

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#5 2017-09-25 07:56:24

Yuanqi Zhai
Member
Registered: 2017-06-27
Posts: 15

Re: How to find JobIph files from RASSCF to start RASSI

Dear Ignacio,
          Thanks for your advice and finally I have solved my problems although I do not know why.
  Here is the entire .input of [DyO]+ model to get g-tnesors and the energy barrier:

&SEWARD
Douglas-Kroll
HIGH Cholesky
R02O02
AMFI
ANGM
0	0	0	Angstrom

Basis Set
Dy.ANO-RCC-VTZP.
Dy1	0	0	0	Angstrom
End of Basis Set

Basis Set
O.ANO-RCC-VDZP.
O1   0     0     1.74 Angstrom
End of Basis Set

&RASSCF
CIMX
200
charge
+1
Spin
6
ciroot
21 21 1
Nactel
9 0 0
Ras2
7
ORBL
nocore
ORBA
compact
> COPY $Project.JobIph JOB001

&RASSCF
CIMX
200
charge
+1
Spin
4
ciroot
224 224 1
Nactel
9 0 0
Ras2
7
ORBL
nocore
ORBA
compact
> COPY $Project.JobIph JOB002

&RASSCF
CIMX
200
charge
+1
Spin
2
ciroot
158 158 1
Nactel
9 0 0
Ras2
7
ORBL
nocore
ORBA
compact
> COPY $Project.JobIph JOB003

&RASSI
spinorbit
nrofjobiphs=3 21 128 130;1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21;1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128;1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21;1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
mees
PROP
          3
           'ANGMOM' 1
           'ANGMOM' 2
           'ANGMOM' 3

&single_aniso
mltp
16
2 2 2 2 2 2 2 2
crys
Dy
quax
2

The above error does not show again (reach a 'happy landing' result). Is there a reasonable explanation?
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Then I turn my effort to the real complex (a Dy(III) SMM) and the error shows that my available memory is not enough.
How could I set the memory for molcas?

... ...
Maximal available memory for Molcas = 969794668
MEMORY ERROR: Memory is exhausted!
MEMORY ERROR: Available memory = 969794668 ( 924 Mb ) !
MEMORY ERROR: Requested memory = 1881800032 ( 1794 Mb ) !
MEMORY ERROR: The suggested MOLCASMEM=2719 !
... ...
MMA failed to allocate a memory block.
--- Stop Module:  seward at Mon Sep 25 14:35:34 2017 /rc= _MEMORY_ERROR_ ---
--- Module seward spent 2 minutes and 58 seconds 
     
     Segmentation dump
     
     ...................................................................................................
     ...................................................................................................
     ....Let me put it this way, Mr. Amor............................................................... 
     ....The 9000 series is the most reliable computer ever made........................................
     ....No 9000 computer has ever made a mistake or distorted information..............................
     ....We are all, by any practical definition of the words, foolproof and incapable of error.........
     ...................................................................................................

Non-zero return code - check program input/output
--- Stop Module:  auto at Mon Sep 25 14:35:35 2017 /rc= _MEMORY_ERROR_ ---
--- Module auto spent 2 minutes and 59 seconds

Thanks in advance smile

regards,
Yuanqi Zhai

Offline

#6 2017-09-26 01:33:39

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: How to find JobIph files from RASSCF to start RASSI

That is explained in the Manual, section 4.1.2.5

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