× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • 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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VERSION ERROR of libiomp5.so library

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4 years 3 months ago #327 by Ziaei
Dear all,

when running mrcc on this input file :

basis=cc-pVDZ
calc=CCSD
mem=400gb
nacto=4
nactv=4
ccprog=mrcc

geom
H
O 1 R1
H 2 R1 1 A

R1=0.9575
A=104.51


i get the following error :

ovirt: relocation error: ovirt: symbol kmp_aligned_malloc, version VERSION not defined in file libiomp5.so with link time reference


I checked different libiomp5.so from years 2011/2013/2014, however still get the same error. Any idea ?

Bests
Vafa

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4 years 3 months ago #328 by kallay
Dear Vafa,
You should recompile the program on the machine where you run it. This will probably resolve the problem.

Best regards,
Mihaly Kallay

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4 years 3 months ago - 4 years 3 months ago #329 by Ziaei
Dear Mihaly,

i did, but still the same error.

I found the following link :

stackoverflow.com/questions/25986091/tel...nks-libiomp5-instead

do not know where to link.


Is it not possible to compile the code on multi cores ? some thing like make -j 12 , etc ?
Otherwise it takes much time till it is compiled.
Last edit: 4 years 3 months ago by Ziaei.

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4 years 3 months ago #330 by Ziaei
Ok, i compiled the code on a different cluster and the problem is now solved.

Is there any specific reason that ROHF/eom-ccsd is not supported with density fitting ?

Bests
Vafa

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4 years 3 months ago #331 by kallay
Dear Vafa,
Open-shell (EOM-)CC is not implemented with density fitting.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: Ziaei

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4 years 3 months ago - 4 years 3 months ago #332 by Ziaei
Dear Mihaly,

Open-shell (EOM-)CC with DF would be the most interesting calculation for me.
any way many thanks for your efforts.

Bests
Last edit: 4 years 3 months ago by Ziaei.

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