× 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 months 3 weeks 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 months 3 weeks 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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2 months 16 hours ago #697 by Nike
Dear Mihaly,
I upgraded to a new machine, and installed with Intel 2018. The printount is as follows:

Perturbative corrections are calculated...
======================================================================
 Spin case  1   Alpha:  1   Beta:  3
 Number of excitations:        12548924
 corr1 contribution:        0.000000000000
 corr2 contribution:        0.000000000000
 CPU time [min]:   104.899                Wall time [min]:    19.180
 =====================================================================
 Spin case  2   Alpha:  2   Beta:  2
 Number of excitations:        111870741
 corr1 contribution:        0.000000000000
 corr2 contribution:        0.000000000000
 CPU time [min]:   268.273                Wall time [min]:    43.117
 =====================================================================
 Spin case  3   Alpha:  3   Beta:  1
 Number of excitations:        72313796
 corr1 contribution:        0.000000000000
 corr2 contribution:        0.000000000000
 CPU time [min]:   382.903                Wall time [min]:    59.958
 =====================================================================
 Spin case  4   Alpha:  4   Beta:  0
 Number of excitations:        2870840
 corr1 contribution:        0.000000000000
 corr2 contribution:        0.000000000000
 CPU time [min]:   393.512                Wall time [min]:    61.533
 =====================================================================

The code I added to pert.f was as follows:
corr1=corr1+fct*sum1
          corr2=corr2+fct*sum2
         else
          corr2=corr2+sum2
         endif
       endif
        write(iout,"(' corr1 contribution:    ',f18.12)") corr1
        write(iout,"(' corr2 contribution:    ',f18.12)") corr2
       enddo !while

I then tried to move the write statements to within the IF statement scopes:
corr1=corr1+fct*sum1
           write(iout,"(' corr1 contribution:    ',f18.12)") corr1
          corr2=corr2+fct*sum2
           write(iout,"(' corr2 contribution:    ',f18.12)") corr2
         else
          corr2=corr2+sum2
           write(iout,"(' corr2 contribution:    ',f18.12)") corr2
         endif

but then the "corr1 contribution" and "corr2 contribution" lines don't even get printed at all.

When you say it worked for you, what lines did you add and where?

With best wishes!
Nike

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2 months 15 hours ago #698 by kallay
Dear Nike,
I did the first version. I have tested it for CCSDT(Q), and it works.

Best regards,
Mihaly Kallay

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2 months 14 hours ago #699 by Nike
This was also for CCSDT(Q). I was doing rest=1 so I also got the 4 spin cases for CCSD(T), and in both cases the corr1 and corr2 were printed as: 0.000000000000. Quite bizarre. There is nothing wrong with the format of my write statements?

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2 months 14 hours ago #700 by kallay
Your formats are correct, I took the same lines.

Best regards,
Mihaly Kallay

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