[molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2

Thu Apr 14 16:29:09 BST 2011

Dear Kirk, Andy

Thank you for your suggestions, I will certainly try auto build option  
with a fresh molpro source.
Could you post what configure flags did you use for mpich2 to use  
hydra,or this device is chosen by default?
Thanks and best wishes
Jacek
On Apr 14, 2011, at 11:22 AM, Kirk Peterson wrote:

> Dear Jacek and Andy,
>
> I noted some problems using the auto build options last night, but  
> I'm happy to report that after deleting
> all object files and recompiling, it now magically works.  There was  
> something evidently not quite right
> from my earlier attempts.  I've been using hydra for a while now on  
> my linux clusters and it really works
> nicely.
>
> best wishes,
>
> Kirk
>
> On Apr 14, 2011, at 7:05 AM, Andy May wrote:
>
>> Jacek,
>>
>> I don't believe the problem got fixed in GA, but I don't see the  
>> problem
>> with MPICH2 1.3.3rc1. I would now recommend the use of hydra  
>> instead of
>> gforker.
>>
>> Many of the options you passed to Molpro's configure were default (- 
>> i8,
>> -nocuda), it is best to give options only if you want to change the
>> default behaviour, it is then much easier for others to read your
>> configure line.
>>
>> It might be worth trying our auto-build options, which are still
>> experimental, but worked when I tried with 10.6.7 using latest ifort:
>>
>> ./configure -batch -gcc -ifort -mpp -auto-ga-tcgmsg-mpich2
>>
>> This worked for me and I didn't see the problems you mentioned.
>>
>> Best wishes,
>>
>> Andy
>>
>> On 13/04/11 18:27, Jacek Klos wrote:
>>> Hi
>>> I found the following discussion at hpctools google groups:
>>> http://groups.google.com/group/hpctools/browse_thread/thread/3d66370b71a5b153
>>> It seems similar to the problem I have with GA 5.0.2 and mpich2. I
>>> will try openmpi.
>>> Was this bug resolved later?
>>> Best
>>> Jacek
>>> __________________________________
>>> Jacek Klos, Research Assistant Professor
>>> Department of Chemistry and Biochemistry
>>> University of Maryland
>>> College Park, MD 20742 USA
>>> tel: 1-301-405-1384
>>> fax: 1-301-314-9121
>>> http://www.researcherid.com/rid/A-6457-2008
>>> ___________________________________
>>>
>>> On Apr 13, 2011, at 11:12 AM, Jacek Klos wrote:
>>>
>>>> Dear Molpro Users and Developers,
>>>>
>>>> I compiled a source code for 2010.1 PL 20 with GA 5.0.2 and mpich2-
>>>> nemesis. The machine is Mac OS X 10.6.7 with the newest Intel Ifort
>>>> Composer XE.
>>>> When I run tests, I get the following error:
>>>> Running job c6h6_freq_restart.test
>>>> 0:Child process terminated prematurely, status=: 0
>>>> (rank:0 hostname:mha-macpro5.umd.edu pid:77252):ARMCI DASSERT fail.
>>>> src/signaltrap.c:SigChldHandler():178 cond:0
>>>> **** PROBLEMS WITH JOB c6h6_freq_restart.test
>>>> **** For further information, look in the output file
>>>> **** /opt/molpro_mpp/molpro2010_GA5.0.2/molpro2010.1/testjobs/
>>>> c6h6_freq_restart.errout
>>>> Running job ch3_cosmo_dft.test
>>>> 0:Child process terminated prematurely, status=: 0
>>>> (rank:0 hostname:mha-macpro5.umd.edu pid:77352):ARMCI DASSERT fail.
>>>> src/signaltrap.c:SigChldHandler():178 cond:0
>>>> Running job ch4_b2plyp.test
>>>> 0:Child process terminated prematurely, status=: 0
>>>> (rank:0 hostname:mha-macpro5.umd.edu pid:77487):ARMCI DASSERT fail.
>>>> src/signaltrap.c:SigChldHandler():178 cond:0
>>>>
>>>> Molpro first creates errout with the info of child process  
>>>> abortion,
>>>> but then molpro continues and finished a job and regular output is
>>>> created and
>>>> it looks like molpro finishes a job OK. Here are my options for
>>>> configures:
>>>>
>>>> Mpich2:
>>>> sudo ./configure --with-device=ch3:nemesis --with-pm=gforker --
>>>> prefix=/
>>>> usr/local/mpich2_1.3.2p1_nemesis --enable-fc FC=ifort --enable-cc
>>>> CC=gcc --enable-cxx CXX=g++
>>>>
>>>> GA 5.0.2
>>>> sudo ./configure --with-tcgmsg --with-mpi="-I/usr/local/
>>>> mpich2_1.3.2p1_nemesis/include -L/usr/local/ 
>>>> mpich2_1.3.2p1_nemesis/lib
>>>> -lpmpich -lmpich -lopa -lmpl" --enable-i8  F77=ifort CC=gcc CXX=g+ 
>>>> + --
>>>> prefix=/usr/local/ga-5-0-2-install
>>>>
>>>> Molpro 2010.1 patchlevel 20
>>>> sudo ./configure -ifort -i8 -gcc -lapack -blas -nocuda -nohdf5 - 
>>>> mpp -
>>>> mppbase /usr/local/ga-5-0-2 -gforker
>>>>
>>>> Does anybody have an idea what can be the reason? Global Arrays  
>>>> test.x
>>>> test by itself tests OK.
>>>>
>>>> Best wishes
>>>> Jacek
>>>>
>>>> __________________________________
>>>> Jacek Klos, Research Assistant Professor
>>>> Department of Chemistry and Biochemistry
>>>> University of Maryland
>>>> College Park, MD 20742 USA
>>>> tel: 1-301-405-1384
>>>> fax: 1-301-314-9121
>>>> http://www.researcherid.com/rid/A-6457-2008
>>>> ___________________________________
>>>>
>>>> _______________________________________________
>>>> Molpro-user mailing list
>>>> Molpro-user at molpro.net
>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
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