[molpro-user] Compiling molpro2009.1 for AMD

[Andy May]

Simon,

I compiled up the various options, and with openmpi 1.3.2 I saw many
jobs hanging, not necessarily the same ones you see though. Sometimes
rerunning the job meant that the job would run to completion.

Upgrading to openmpi 1.4 many less jobs were hanging. Changing to mpich
and no jobs hung.

We will continue to investigate the problem to determine whether this is
a problem with openmpi, Global Arrays or Molpro, but I suggest for the
moment switching to mpich to avoid these problems.

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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