Basis set specification error

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

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

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

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.

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

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