× 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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Restarts during perturbative corrections?

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2 weeks 5 days ago #689 by Nike
Dear Mihaly,
Actually I've inspected closer and it looks like it was a compiler problem (before we even get to pert.f):
Total number of configurations:            39009704148
 Calculation of coupling coefficients...
xmrcc: symbol lookup error: xmrcc: undefined symbol: __powi8i8

 Fatal error in exec xmrcc.
 Program will stop.


This is the latest version of the code that was just put on the MRCC website about a month ago. I only added the two lines I mentioned in my last message, and I changed maxit from 50 to 99 in MRCCCOMMON.

I'm using:

intel/mkl/17.0.4
mkl/10.3.9


This is the "nohup" file from my compiling:
MRCC installation

Intel Fortran Compiler Version 17
Fortran compiler:       ifort
C compiler:             icc
FC options:             -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP
CC options:               -DIntel -DINT64  -DOMP

Compiling mrcc with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling goldstone with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling lambda with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling sacc with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling pert with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling combin with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling mem with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling qsorti with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling xmrcc with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling xlambda with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling xpert with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling xmem with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling dcommunicate3 with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling dmrcc with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP
Compiling flush with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling integ with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling ecp with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling teint with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling dfint with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling dfintloc with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling hrrsub_der with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling df2intsubs with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling dfint_triplets with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling brasub with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling intsub with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Space exceeded in Data Dependence Test in hgi_int_out_
Subdivide routine into smaller ones to avoid optimization loss
Compiling ellip with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling orbloc with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling mulli with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling hessgrad with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling scf with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling diis with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling ccsd with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling uccsd with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling minp with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling ovirt with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP
Compiling prop with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling propcore with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling denschol with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling pml with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling bopu with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling drpa with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling ldrpa with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling loccis with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling drpagrad with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling dft with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling calcorb with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling calcorbd with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling calcorbh with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling func with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling laplace with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling qmmod with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp
Compiling optim with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP
Compiling basopt with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP
Compiling cis with options -fpp -O3 -i8 -assume byterecl  -DIntel -DINT64  -DOMP  -qopenmp

I guess you tested this version of the program with Intel18 and 19, but not 17 ?

With best wishes!
Nike

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2 weeks 5 days ago #690 by kallay
Dear Nike,
It was tested with Intel 17, but probably not with that particular version.

Best regards,
Mihaly Kallay

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