[molpro-user] Compiling molpro2009.1 for AMD

[Andy May]

Simon,

I do not think your problem is related since the testjob failures,
compilers and BLAS libraries all differ.

We are currently testing pgf90 9.0.4 which seems to be working well. I
will install an 8.0-6 and try to reproduce the problem. Please send me
your CONFIG file so I can see if I have everything configured exactly as
you do.

Your build has many variables, pgi, acml, openmpi. If you have the time
I would suggest systematically compiling versions with the following
options:

1. Serial with internal BLAS/LAPACK

./configure -batch -pgf90 -noblas -nolapack

2. same as (1) with ACML

./configure -batch -pgf90 -blaspath /path/to/acml/lib

3. Parallel

./configure -batch -pgf90 -blaspath /path/to/acml/lib -mpp -mppbase
/path/to/ga-4-2

in order to eliminate what could be the problem.

Best wishes,

Andy


On 09/12/09 12:38, Simon Binnie wrote:
> 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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