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SCF failed with "forrtl: severe (154): array index out of bounds"

houqq
Topic Author
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Junior Member

1 year 1 month ago - 1 year 1 month ago #1409 by houqq

SCF failed with "forrtl: severe (154): array index out of bounds" was created by houqq

Dear All,

I have run a very big dft calculation, thanks to the most powerfull MRCC, the calculation run very smoothly in the first two SCF iterations, but in SCF iteration 3, the MRCC failed with below error:

First step of Coulomb + first step of exchange...
Exchange contribution is evaluated for MOs 1 to 2460.
1% done.
12% done.
23% done.
34% done.
45% done.
56% done.
67% done.
78% done.
89% done.
100% done.
Fitting and assembly step of exchange...
forrtl: severe (154): array index out of bounds

Stack trace terminated abnormally.
forrtl: Bad file descriptor

Fatal error in scf.
Program will stop.

I seems that this is not the memory problem, I have already tried to use bigger more memory, but failed again.

Best wishes

Qinqing

Attachments:

bigDNA.zip

Last edit: 1 year 1 month ago by houqq.

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kallay
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Mihaly Kallay

1 year 1 month ago #1410 by kallay

Replied by kallay on topic SCF failed with "forrtl: severe (154): array index out of bounds"

Dear Qinqing,
Thank you very much for reporting this. Please download and install the new patches, which will fix this.

Best regards,
Mihaly Kallay

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SCF failed with "forrtl: severe (154): array index out of bounds"

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