[molpro-user] Compiling molpro2009.1 for AMD

[Holger Naundorf]

Hello,
I have built molpro 2009.1 (p26) on an AMD Opteron machine using the
Intel 11.1 compilers. This Version was serial and not using any external
BLAS/Lapack. The compiling went without any hitch, but I get several
tests which fail, namely:

cpp.test        
hybrid_dft_ci.test    
tl_so_i.test
h2f_merge.test  
tlbr_mp2_dft_so.test

do not give any error message, simply continue running - right now I
have not noted where exactely they stop, but they stop doing anything
and just stay at 100% CPU and do not terminate. 

h2o_cc2.test 
has some I/O trouble:

h2o_cc2.errout
READM:  RECORD=    6100.7  EXTENSION= 0  OFFSET=          0.  ADDRESS=
16130.  LEN=          47  IMPLEMENTATION=df
CURRENT WRITTEN FILE LENGTH:    15519.TRYING TO READ UP TO ADDRESS:
16177.
? Error
? Trying to read beyond end of file
? The problem occurs in readm

and h2odimer_lccsdt1b.test has a too large error:

 Results for job h2odimer_lccsdt1b.test
 ERRORS DETECTED in h2odimer_lccsdt1b.test Max error for
energy=1.91403464D-06                                                                              
 PROG              E                E-EOLD
 LCCSDT-1b0   -152.4901737   -1.68045020D-06
 LCCSD(T0)    -152.4900905   -3.77241349D-10
 LCCSDT-1b1   -152.4903618   -1.91403464D-06
 LCCSD(T1)    -152.4902679   -3.51633389D-09
 LCCSDT-1b    -152.4903951    8.09356806D-07
 LCCSD(T)     -152.4903014   -3.28208216D-09
                                                                              
                                                                              
        LCCSD(T)       LCCSDT-1B        LCCSD(T)       LCCSDT-1B
LCCSD(T)       LCCSDT-1B        HF-SCF
   -152.49030144   -152.49039507   -152.49026787   -152.49036177
-152.49009050   -152.49017366   -152.06213916

Are these bugs other people have already seen and can give some hints
what might cause them (compiler versions/switches etc)? 

Regards,
Holger Naundorf

-- 
Dr. Holger Naundorf                      naundorf at chemie.fu-berlin.de
Freie Universität Berlin                 FB Biologie, Chemie,Pharmazie
Institut für Chemie                      Phone (++49)(+30)838-55383