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

[Kirk Peterson]

Dear Jacek,

starting with mpich2-1.3 hydra is the default.  

best wishes,  -Kirk

On Apr 14, 2011, at 8:29 AM, Jacek Klos wrote:

> 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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>