Itanium2/ DSYMV and DGEMV problem

Jacek Klos jakl at tiger.chem.uw.edu.pl
Thu Aug 7 14:44:40 BST 2003


Dear Matt,

The missing symbols where:

 /usr/lib/liblapack.so: undefined reference to `e_wsfe'
 /usr/lib/liblapack.so: undefined reference to `do_fio'
 /usr/lib/liblapack.so: undefined reference to `s_wsfe'

I made sure I was loading efc and ecc variables to the path.

All of the testjobs fail in similar way:
--------------------------------------------------------------
ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  O1      8.00    0.000000000    0.000000000    0.000000000
   2  O2      8.00    0.000000000  194.223798607   -1.834644276
   3  H1      1.00    0.000000000    0.000000000    1.818124271
   4  H2      1.00    0.000000000    1.770359046   -0.465961176
   5  H3      1.00   -1.442282598  194.500453543   -2.911293765
   6  H4      1.00    1.442282598  194.500453543   -2.911293765

 Bond lengths in Bohr (Angstrom)

  1--3  1.818124271   1--4  1.830653154   2--5  1.820958860   2--6  
1.820958860
       (0.962110000)       (0.968740000)       (0.963610000)       
(0.963610000)

 Bond angles

  3--1--4  104.74590000   5--2--6  104.75419301

 NUCLEAR CHARGE:                   20
 NUMBER OF PRIMITIVE AOS:         118
 NUMBER OF SYMMETRY AOS:          114
 NUMBER OF CONTRACTIONS:           82   (  82A   )
 NUMBER OF CORE ORBITALS:           2   (   2A   )
 NUMBER OF VALENCE ORBITALS:       12   (  12A   )


 NUCLEAR REPULSION ENERGY   18.76461349

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 2 1 1 2 1 1   2 1 1 1 2 2 
1 1 1 2   2 1 1 3 3 3 3 3 3 3   3 3 3 3 3 3 3 3 3 3
                                        3 3 3 3 3 3 1 1 1 2   1 1 2 1 1 1 
1 1 2 1   1 2 1 1 3 3 3 3 3 3   3 3 3 3 3 3 3 3 3 3
                                        3 3

 ** On entry to DGEMV  parameter number  6 had an illegal value

 ERROR EXIT
 CURRENT STACK:      MAIN
----------------------------------------

in the same place. 

I am not sure what you mean by backtrace. You mean using debugger?

I am afraid that I don't have access to alpha version.

Best regards
-- 
Jacek A. Klos
---------------------------------
Quantum Chemistry Laboratory     |
Department of Chemistry          |
University of Warsaw             |
Pasteura 1 Street                |
02-093 Warsaw                    |
Poland                           |
(+4822)8220211 ext. 213          |
e-mail: jakl at tiger.chem.uw.edu.pl|
---------------------------------




More information about the Molpro-user mailing list