Good morning I downloaded last version of NWCHEM released in february and I compiled it on mac book pro
after built NWCHEM i tried to run the example of diamond with simmetry from tutorial and after energy calculation the error was:
energy calculation
======== bundled Grassmann lmbfgs iteration ========
>>> ITERATION STARTED AT Fri May 17 13:08:44 2013 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3505546318E+02 -0.20049E+01 0.19159E+01
- 10 steepest descent iterations performed
20 -0.4360161851E+02 -0.18538E+00 0.46050E-01
- 10 steepest descent iterations performed
30 -0.4466120858E+02 -0.37192E-01 0.36183E-02
- 10 steepest descent iterations performed
40 -0.4529551617E+02 -0.25092E-01 0.20946E-02
- 10 steepest descent iterations performed
50 -0.4553353992E+02 -0.89204E-02 0.72741E-03
60 -0.4561533604E+02 -0.20835E-02 0.22405E-03
70 -0.4562063181E+02 -0.67235E-04 0.89959E-05
80 -0.4562090537E+02 -0.52120E-05 0.35423E-06
90 -0.4562092110E+02 -0.33763E-06 0.22158E-07
100 -0.4562092155E+02 -0.98443E-07 0.34264E-09
*** tolerance ok. iteration terminated.
>>> ITERATION ENDED AT Fri May 17 13:11:31 2013 <<<
------------------------------------------------------------------------
Pneb_w_diag: ZHEEV failed*********
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
0:0:Pneb_w_diag: ZHEEV failed:: 0
(rank:0 hostname:MacBook-Pro-di-Lorenzo-Dona.local pid:86206):ARMCI DASSERT fail. ../../ga-5-1-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0: ARMCI aborting 0 (0).
what can I do to run correctly the example?
Excuse me again if I bother you.
Thank to everyone for your patience
Dearly Lorenzo Donà.
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