[molpro-user] Compiling molpro2009.1 for AMD

[Simon Binnie]

Hi,

I'm trying to track down a very similar problem.

Again molpro 2009.1 (p26) built with pgi version 8.0-6 using the 
supplied acml libraries  and openmpi-1.3.2. Running on quad-core 
Opterons the following jobs seem to just hang with cpu usage still at 100%.

c2h4_ccsdfreq
f12_solve_3c
h2o_cfopt_rhf
c2h4_lccsd
glycine_dflmp2r12

Brgrds,

Simon

Joseph Lane wrote:
> Hi Holger
> 
> I have just experienced the same errors compiling molpro 2009.1 (p26) yesterday afternoon. My system is a Nehalem Xeon, parallel mpi build (ga-4.2), Intel 11.1.038 compilers and MKL 10.2.0.013. 
> 
> The tests that stop are:
> 
> cpp.test
> hybrid_dft_ci.test
> tl_so_i.test
> h2f_merge.test
> tlbr_mp2_dft_so.test
> 
> I don't have any errors with the h2o_cc2.test but equally it doesn't appear to actually run, instead it just passes through the input and then exits.
> 
> The h2odimer_lccsdt1b.test fails with a max error very similar to yours.
> 
> 
> I do not know what causes these errors but presume that they are only minor and can be ignored.
> 
> 
> 
> Kind regards
> 
> 
> Jo
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> ________________________________________
> From: molpro-user-bounces at molpro.net [molpro-user-bounces at molpro.net] On Behalf Of Holger Naundorf [naundorf at chemie.fu-berlin.de]
> Sent: Wednesday, December 09, 2009 4:44 AM
> To: Molpro-user at molpro.net
> Subject: [molpro-user] Compiling molpro2009.1 for AMD
> 
> 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
> 
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