Compilation of NWCHEM7.0.0 is successful on Ubuntu18.04

Forum Vet

9:03:58 PM PDT - Thu, Mar 19th 2020

The compilation of officially released NWCHEM7.0.0 is successful on Ubuntu18.04 with gcc 7.5.0 and Python 2.7 on an HP LINUX workstation, with all the funtions enabled, a very delightful thing.

...
/bin/rm -f nwchem.o stubs.o

I have tried QA test tce_hyperpolar_ccsd_small parallelly and sequencially

compiled        = ?_3?_20_11:26:15_2020

   source          = ...

   nwchem branch   = 7.0.0

   nwchem revision = ...

   ga revision     = 5.7.1

   use scalapack   = F

   input           = tce_hyperpolar_ccsd_small.nw

   prefix          = tce_hyperpolar_ccsd_small.

   data base       = ./tce_hyperpolar_ccsd_small.db

   status          = startup

   nproc           =        4

   time left       =     -1s

...
CCSD Quadratic Response

Static Hyperpolarizability

-----------------------------------------------

beta(X,X,Z) =        0.687009493 / au

...

          AUTHORS

                                     -------

    E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,

     T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,

      A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,

   K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,

      O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,

          Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,

           D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,

  A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,

       P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,

     M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,

     M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,

  T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,

    G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,

      K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,

      T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,

     E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,

       R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,

     T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,

     M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

Total times  cpu:       60.5s     wall:       62.7s

I have put the log files on github.

Which tests illustrate the newly implemented quantum computing?

Very Best Regards!

Just Got Here

12:28:42 PM PDT - Fri, Mar 20th 2020
New Quantum Wiki Section
A wiki section describing the new quantum features along with examples has been recently added. It can be found at https://github.com/nwchemgit/nwchem/wiki/Quantum If you have any questions regarding running such calculations, let me know. Best regards.

Forum Vet

6:14:28 PM PDT - Fri, Mar 20th 2020

Thank you very much for your information.

I have tried the bare Hamiltonian and double unitary coupled-cluster (DUCC) Hamiltonian ( for ground state only for now) inputs for LiH immediately.

bare Hamiltonian
...

                               AUTHORS

                                     -------

    E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,

     T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,

      A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,

   K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,

      O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,

          Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,

           D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,

  A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,

       P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,

     M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,

     M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,

  T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,

    G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,

      K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,

      T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,

     E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,

       R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,

     T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,

     M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

Total times  cpu:        6.5s     wall:        7.3s

DUCC

...

   AUTHORS

                                     -------

    E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,

     T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,

      A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,

   K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,

      O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,

          Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,

           D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,

  A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,

       P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,

     M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,

     M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,

  T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,

    G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,

      K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,

      T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,

     E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,

       R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,

     T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,

     M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

Total times  cpu:        0.3s     wall:        0.3s

I am very happy to enjoy this new functionality in NWCHEM.
Very Best Regards!

Clicked A Few Times

9:46:39 AM PDT - Fri, Mar 27th 2020
Dear Xiongyan21, would you please help me for nwchem7 installation? (I can't find your email and I hope you checked this comment) http://nwchemgit.github.io/Special_AWCforum/st/id3586/installation_problem.html with thanks and regards,

Clicked A Few Times

7:04:03 AM PDT - Sat, Mar 28th 2020
Dear Administors, just for help

Clicked A Few Times

7:04:07 AM PDT - Sat, Mar 28th 2020
Dear Administrators, just for help

Forum Vet

3:14:22 AM PDT - Sun, Mar 29th 2020
I believe there is no need to send me a private message, because I do not know you.

Forum Vet

3:21:36 AM PDT - Sun, Mar 29th 2020
The repetition of the benchamark previous QA CCSDT test, including EOMCCSDt calcualtion of the b1, b2, and a2 excited state energy of berillium has been successful with NWCHEM7.0.0, and I have put the repeated log file on Github.

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