EOM Calculation

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6 years 1 week ago #524 by Nike
Replied by Nike on topic EOM Calculation
Dear Mihaly,
I was away for a couple weeks, but am now about to re-install with your new ovirt.f.
May I please also have the new mrcc.f before re-installing?
I am working on excited states too!
With best wishes,
Nike Dattani

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  • nagypeter
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6 years 1 week ago #525 by nagypeter
Replied by nagypeter on topic EOM Calculation
Dear Nike,

The mrcc.f version mentioned in reply #522 is still in the download area. It is somewhat hidden, but you will find it in the second page as the last item of the alphabetically ordered list.

All the best,
Peter

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6 years 1 week ago - 6 years 1 week ago #531 by Nike
Replied by Nike on topic EOM Calculation
Greetings!
Is it true that we cannot use EOM-CC on CFOUR integrals?

I keep getting this error:
Code:
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read

What is even worse, is that even when I'm not using CFOUR integrals but just trying to read in MRCC's own fort.55 integrals (using iface=cfour), I get that same error. So even when using MRCC on it's own, I cannot re-use integrals from a previous run, and I have to re-do the integrals each time.

One example is below:

# Be 5Z
basis=aCV5Z-MOLPRO
iface=cfour
uncontract=off
calc=CC(4)
mem=340GB
core=corr
itol=18
scftol=16
cctol=7
ccmaxit=999
scfmaxit=9999
scfiguess=ao
scftype=RHF
#rohftype=semicanonical
rest=2
#refdet=serialno
#1,2
#3,4

symm=Ag
mult=1
#occ=3,0,0,0,0,1,0,0/1,0,0,0,0,1,0,0
geom
Be

#Li 1 R

#R=3.065

#unit=angstroms

tprint=0.01
verbosity=3
nstate=55
======================

I haven't attached the GENBAS because this also occurred with 6-zeta and 5-zeta too, and also when only using MRCC (without CFOUR interface) but with iface=cfour to use MRCC's own fort.55 file.

With best wishes!!
Nike Dattani
Last edit: 6 years 1 week ago by Nike.

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  • kallay
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6 years 1 week ago #534 by kallay
Replied by kallay on topic EOM Calculation
Dear Nike,
Please consider the following note in the manual at the description of keyword symm:
"Irreps can only be specified by their serial numbers if Mrcc is used with another program. In that case please check the manual or output of the other program system for the numbering of irreps."

Best regards,
Mihaly Kallay

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6 years 4 days ago #549 by Nike
Replied by Nike on topic EOM Calculation
Dear Mihaly,
Thank you for pointing out that I can't use symm=Ag in stand-alone MRCC.

I have tried to compile with the mrcc.f version mentioned in reply #522 of this thread, and the new ovirt.f with hardcoded tolerance of 1e-12 changed to itol, but I have got the error "Installation of MRCC failed!" on four different clusters, with 4 different Intel compilers (2012, 2015, 2016, 2017). I ran: ./build.mrcc Intel -pOMP

I have not seen any more replies from the user that originally started this thread, for whom the mrcc.f was first posted, so I don't know if other people have been able to install successfully with this mrcc.f. But I do wonder what I might be doing wrong.

On a system called Cedar, I have the module the following listed as loaded modules:
intel/2016.4 , icc/.2016.4.258 , ifort/.2016.4.258

and I get the following output:
Code:
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ MRCC installation Intel Fortran Compiler Version 16 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 scf 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 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 Compiling geomopt with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP Compiling z2c with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling freqdrv with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling assembly with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling oneint with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling oneint_sh with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling oneint_shc with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling nucint with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling nucint_shc with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Space exceeded in Data Dependence Test in nucatt_hh_ Subdivide routine into smaller ones to avoid optimization loss Compiling onein1 with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling onein1_sh with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling onein1_shc with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling nuceq1 with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling nuceq1_shc with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling nucat1 with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling nucat1_shc with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling der_interface_subs with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling intsub_der with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling dfint_triplets_der with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling brasub_der with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling ketsub_der with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling hrrspher with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -qopenmp Compiling xalloc with options -DIntel -DINT64 -DOMP Compiling intio with options -DIntel -DINT64 -DOMP Linking goldstone with libraries: -mkl=parallel -lpthread Linking mrcc with libraries: -mkl=parallel -lpthread combin.o: In function `omplim_': combin.f:(.text+0x1aa0): multiple definition of `omplim_' mrcc.o:mrcc.f:(.text+0x9d1a0): first defined here Linking integ with libraries: -mkl=parallel -lpthread Linking scf with libraries: -mkl=parallel -lpthread Linking ovirt with libraries: -mkl=parallel -lpthread Linking orbloc with libraries: -mkl=parallel -lpthread Linking mulli with libraries: -mkl=parallel -lpthread Linking prop with libraries: -mkl=parallel -lpthread Linking ccsd with libraries: -mkl=parallel -lpthread Linking uccsd with libraries: -mkl=parallel -lpthread Linking xmrcc with libraries: -mkl=parallel -lpthread Linking drpa with libraries: -mkl=parallel -lpthread Linking cis with libraries: -mkl=parallel -lpthread Linking minp with libraries: -mkl=parallel -lpthread Linking qmmod with libraries: -mkl=parallel -lpthread Linking dmrcc with libraries: -mkl=parallel -lpthread Installation of MRCC failed! @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

Apart from saying at the end that the installation failed, I don't see any "specific" errors.

On a system called Graham I tried with the same modules loaded and I get the same error (with no other specific details). On a Max Planck institute cluster I tried with the module ifort/15.0.1 loaded, and i got the same error (with no other specific details). On a system called Wobbie I tried both with intel/12.1.3 and intel/17.0.4, but the installation never completed (I tried many times but due to the length of time it takes, I was always signed out before it could finish).

I tried running the program anyway, on two of the machines where the installation "completed" (the Max Planck machine and Graham), but in both cases I get a "fatal error in mrcc":

================
Memory requirements /Mbyte/:
Minimal Optimal
Real*8: 0.1557 4.0640
Integer: 3.2799
Total: 3.4356 7.3439

************************ 2018-03-18 23:01:57 *************************
Executing mrcc...

Fatal error in mrcc.
Program will stop.
================

In my older version, the program finishes completely, even with the same input file.

This leaves me with some questions:
1) Is there any recommendation to edit build.mrcc to explain more about what went wrong, when printing the output?
2) How long does it typically take to compile from source? I typically compile programs that take an hour, but this is taking several hours each time
3) Is there a way to compile with more cores, like with "make -j" ? It's compiling with 1 core, which might be why it's slower than I'm used to.

I've attached the build.mrcc and build.mrcc.config from the Max Planck cluster.

With best wishes!
Nike

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  • kallay
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6 years 3 days ago #550 by kallay
Replied by kallay on topic EOM Calculation
Dear Nike,
Please look at the following discussion:
www.mrcc.hu/index.php/forum/running-mrcc...t-work-in-some-cases

Best regards,
Mihaly Kallay

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