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  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

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Amber-MRCC dRPA

  • gyorgy.ferenczy
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7 years 5 months ago #386 by gyorgy.ferenczy
Amber-MRCC dRPA was created by gyorgy.ferenczy
I ran Amber-MRCC and it died in MRCC. This is a single point dRPA calculation. The error message:
Fatal error in drpa.
Program will stop.
It appears to me that MRCC made most of the calculations and died towards the very end.

I uploaded the MRCC input and output files.
Could you, please, help me in identifying the problem!

Gyuri
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  • kallay
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7 years 5 months ago #387 by kallay
Replied by kallay on topic Amber-MRCC dRPA
Probably the memory is not enough. You should try to increase the memory for the calculation. We will look at where it crashes and insert a memory check at that point.
Best regards,
Mihaly Kallay
The following user(s) said Thank You: gyorgy.ferenczy

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