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EOM Calculation
- Nike
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6 years 8 months 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
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 8 months 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
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 8 months ago - 6 years 8 months 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:
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
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 8 months ago by Nike.
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- kallay
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- Mihaly Kallay
6 years 8 months ago #534
by kallay
Best regards,
Mihaly 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."
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 7 months 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:
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
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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- Mihaly Kallay
6 years 7 months ago #550
by kallay
Best regards,
Mihaly 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
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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