Good morning my name is lorenzo dona and I'am a student in chemistry at Turin University.
I downloaded the binary compiled version of NWChem for mac Snow leopard and I tested it with molecules and it' work very well I must only change the library in the env. variables but when I try to make the example n°7:Optimizing the unit cells with symmetry
the program ends for diamond with:
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 12.29468755 12.29468483 12.29468773
2 C 6.0000 12.29468760 10.01703281 10.01703570
3 C 6.0000 10.01703550 10.01703334 12.29468773
4 C 6.0000 10.01703555 12.29468536 10.01703570
5 C 6.0000 13.28448160 13.55872356 13.28448181
6 C 6.0000 13.55872649 13.68393644 13.68393964
7 C 6.0000 13.55872649 13.28447860 13.40969475
8 C 6.0000 13.28448159 13.28447867 13.68393964
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.554 -0.000 0.000 >
a2=< 0.000 3.554 0.000 >
a3=< -0.000 0.000 3.554 >
a= 3.554 b= 3.554 c= 3.554
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 44.9
reciprocal lattice vectors in a.u.
b1=< 0.936 0.000 -0.000 >
b2=< -0.000 0.936 0.000 >
b3=< 0.000 0.000 0.936 >
Atomic Mass
-----------
C 12.000000
Symmetry information
--------------------
Group name Fd-3m
Group number 227
Group order 192
No. of unique centers 1
Setting number 1
Symmetry unique atoms
1
------------------------------------------------------------------------
sym_geom_project: sym_center_map is inconsistent with requested accuracy 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
50: task band optimize ignore
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
0:0:sym_geom_project: sym_center_map is inconsistent with requested accuracy:: 1
(rank:0 hostname:MacBook-Pro-di-Lorenzo-Dona.local pid:29740):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: Bad file descriptor
0: ARMCI aborting 0 (0).
system error message: Bad file descriptor
and for Brucite the error is:
Symmetry information
--------------------
Group name P-3m1
Group number 164
Group order 12
No. of unique centers 3
Setting number 1
Symmetry unique atoms
1 2 4
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Mg | 3.96905 | 2.10033
4 H | 2 O | 1.73707 | 0.91922
5 H | 3 O | 1.73707 | 0.91922
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Mg | 2 O | 4 H | 120.02
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Summary of allocated global arrays
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 1 5
current total bytes 0 0
maximum total bytes 644 2064
maximum total K-bytes 1 3
maximum total M-bytes 1 1
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 0.0s wall: 0.0s
PLEASE CAN YOU HELP ME?
Thank you for your patience.
Dearly Lorenzo Donà.
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