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

This information really helps us during troubleshooting :)

Restarts during perturbative corrections?

  • Nike
  • Topic Author
  • Offline
  • Premium Member
  • Premium Member
More
5 years 7 months ago #689 by Nike
Replied by Nike on topic Restarts during perturbative corrections?
Dear Mihaly,
Actually I've inspected closer and it looks like it was a compiler problem (before we even get to pert.f):
Code:
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:
Code:
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

Please Log in or Create an account to join the conversation.

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
5 years 7 months ago #690 by kallay
Replied by kallay on topic Restarts during perturbative corrections?
Dear Nike,
It was tested with Intel 17, but probably not with that particular version.
Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

  • Nike
  • Topic Author
  • Offline
  • Premium Member
  • Premium Member
More
5 years 7 months ago #697 by Nike
Replied by Nike on topic Restarts during perturbative corrections?
Dear Mihaly,
I upgraded to a new machine, and installed with Intel 2018. The printount is as follows:

Perturbative corrections are calculated...
Code:
====================================================================== 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:
Code:
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:
Code:
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

Please Log in or Create an account to join the conversation.

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
5 years 7 months ago #698 by kallay
Replied by kallay on topic Restarts during perturbative corrections?
Dear Nike,
I did the first version. I have tested it for CCSDT(Q), and it works.
Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

  • Nike
  • Topic Author
  • Offline
  • Premium Member
  • Premium Member
More
5 years 7 months ago #699 by Nike
Replied by Nike on topic Restarts during perturbative corrections?
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?

Please Log in or Create an account to join the conversation.

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
5 years 7 months ago #700 by kallay
Replied by kallay on topic Restarts during perturbative corrections?
Your formats are correct, I took the same lines.
Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

Time to create page: 0.049 seconds
Powered by Kunena Forum

MRCC Login