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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
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  • as well as gcc and glibc versions

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Basis set specification error

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2 months 1 week ago #837 by prasenjitseal
Hi Mihaly,

I overwrite the executables with the patches in my desired directory and set the PATH environment variables pointing to the correct directory.

For e.g., I placed all my executables in the following directory: /scratch/project_2001251/MRCC

After pointing the PATH environment variable, I did an echo $PATH

[sealpras@puhti-login1 MRCC]$ echo $PATH
/scratch/project_2001251/MRCC:/scratch/project_2001251/MRCC:/appl/spack/install-tree/intel-19.0.4/hpcx-mpi-2.4.0-keuon4/bin:/appl/opt/cluster_studio_xe2019/compilers_and_libraries_2019.4.243/linux/bin/intel64:/appl/opt/cluster_studio_xe2019/debugger_2019/gdb/intel64/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/appl/bin:/users/sealpras/.local/bin:/users/sealpras/bin
[sealpras@puhti-login1 MRCC]$

Now, after I try to run one of the example MINP file, it says that the input file doesn't exist as given below.

[sealpras@puhti-login1 testcalc]$ dmrcc MINP_OH_3-21G_CCSDTQ
**********************************************************************
MRCC program system
**********************************************************************

Written by
Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz

Department of Physical Chemistry and Materials Science
Budapest University of Technology and Economics
Budapest P.O.Box 91, H-1521 Hungary

www.mrcc.hu

Release date: February 22, 2020
Input file does not exist!

************************ 2020-03-23 09:21:38 *************************
Error at the termination of mrcc.
**********************************************************************
[sealpras@puhti-login1 testcalc]$

Best regards,
Prasenjit

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2 months 1 week ago #838 by nagypeter
Dear Prasenjit,

the dmrcc program reads input data from a file called MINP placed in the directory where dmrcc is executed.
Instead of "dmrcc MINP_OH_3-21G_CCSDTQ" you need to
cp MINP_OH_3-21G_CCSDTQ MINP
dmrcc
The program did not find any MINP input files, hence the "Input file does not exist!" note. Sections 9 and 11 of the manual offer further details.

Thank you for your interest in MRCC!
Best wishes,
Peter

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2 months 1 week ago #839 by prasenjitseal
Hi Mihally,

Thanks a lot for the help. It worked.

Right now, I am running a CCSDTQ/3-21G calculation for a 12 atomic system with 33 electrons and it is running now for about 22 hours. Now, since I haven't have any experience with MRCC run before, just wondering whether this is normal with such a small basis set.

Best,
Prasenjit

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2 months 1 week ago #840 by kallay
Dear Prasenjit,
That is possible, especially if your system has no symmetry.
But you should check if the program is utilizing all the cores of the machine.

Best regards,
Mihaly Kallay

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2 months 1 week ago #841 by Nike
Replied by Nike on topic Basis set specification error
Hi Prasenjit,
I happen to be working on a 33 electron system right now.
With 4 cores, 33 electrons and 157 spatial orbitals, it is taking 10 hours for each iteration of CCSDT. For your 12 atom system with 3-21G, if each atom has 10 spatial orbitals, it would still be fewer than 157 spatial orbitals, but you are doing CCSDTQ not CCSDT, so 22 hours per iteration seems okay.

However you have not told us how many cores you are using, and you have not told us if in your 22 hours there have been any iterations completed or not.

Perhaps tell us the number of orbitals (MRCC output prints # of spin orbitals, so divide by 2 to get spatial orbitals if you want to compare with me), number of cores, spin multiplicity (since this makes a difference too), and the time per iteration. In the print out below, I have "Total number of determinants: 3186301162" and it would also be useful if you told us this number.

With best wishes!
Nike
CCSDT(Q) calculation
 OpenMP parallel version is running.
 Number of CPUs:   4
 Allocation of******* Mbytes of memory...
 Number of spinorbitals: 314
 Number of alpha electrons: 17
 Number of beta  electrons: 16
 Spin multiplicity: 2
 z-component of spin:  0.5
 Spatial symmetry: 1
 Convergence criterion:  1.0E-05
 Construction of occupation graphs...
 Number of 0-fold excitations: 1
 Number of 1-fold excitations: 2437
 Number of 2-fold excitations: 3946036
 Number of 3-fold excitations: 3182352688
 Total number of determinants: 3186301162
 Calculation of coupling coefficients...
 Initial cluster amplitudes are read from unit 16.
 Length of intermediate file (Mbytes):   22456.7
 Reading integral list from unit 55...
 Sorting integrals...
 Sorting integrals...
 Sorting integrals...
 Sorting integrals...
 Energy of reference determinant [au]:    -794.933049484491
 Calculation of MP denominators...

 Starting CC iteration...
 ======================================================================
 Norm of residual vector:     0.59447938
 CPU time [min]:  2141.342                   Wall time [min]:   681.622

 Iteration  1  CC energy:  -796.13250286  Energy decrease:   0.00000002
 ======================================================================
 Norm of residual vector:     0.13985600
 CPU time [min]:  4617.945                   Wall time [min]:  1439.821

 Iteration  2  CC energy:  -796.16458016  Energy decrease:   0.03207730
 ======================================================================

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2 months 1 week ago #842 by prasenjitseal
Ok...I believe that I have to use more than 1 processor. Here are my details. I have 25 e system.


CCSDTQ calculation


OpenMP parallel version is running.
Number of CPU cores: 1
Allocation of ********* Mbytes of memory...
Number of spinorbitals: 96
Number of alpha electrons: 13
Number of beta electrons: 12
Spin multiplicity: 2
z-component of spin: 0.5
Spatial symmetry: 1
Convergence criterion: 1.0E-06
Construction of occupation graphs...
Number of 0-fold excitations: 1
Number of 1-fold excitations: 887
Number of 2-fold excitations: 284550
Number of 3-fold excitations: 42410690
Number of 4-fold excitations: 3519685015
Total number of determinants: 3562381143
Calculation of coupling coefficients...
Initial cluster amplitudes are generated.
Length of intermediate file (Mbytes): 3623.5
Reading integral list from unit 55...
Sorting integrals...
Energy of reference determinant [au]: -171.683946417531
Calculation of MP denominators...

Starting CC iteration...
============================================================

Thanks,
Prasenjit

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