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!
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