[molpro-user] Compiling molpro2009.1 for AMD

[Joseph Lane]

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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