Request for building script for a IBM Power7 AIX 6.1 Systems

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Hi,

After spending 2 days to try out all available instructions and discussed methods of building NWChem, I am still unable to get it compiled on our IBM 755 Power7 cluster, and most of the attempts are fail at building GA.

(1) Can anyone provide me a working script to build NWChem on this system?

(2) Besides, can NWChem developer clarify several points that will be helpful for us to chose the setting for IBM AIX systems


(i) NWCHEM_TARGET= LAPI64 or IBM64? and what is the difference?

(ii) ARMCI_NETWORK=LAPI, TCGMSG or MPI-TS? by default, GA will be compiled in this way

../ga-5-3/configure --prefix=/scratch/nwchem/nwchem-6.3b/src/tools/install --with-tcgmsg 
--with-mpi=-I/usr/lpp/ppe.poe/include/thread -I/usr/lpp/ppe.poe/include -L/usr/lpp/ppe.poe/lib
--enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack
--with-blas=-lessl CC=xlc F77=xlf

but I also see some users attempt to use ARMCI_NETWORK=LAPI by adding "--with-lapi" in the GA configure option

(iii) MPI (via PoE) codes cannot run on the head node of IBM clusters where we usually do compilation, and thus GA configure will fail to verify a mpi compiler. Some user suggested to hack GA's GNUmakefile to tell it is a cross compiler, e.g. "configure --host=powerpc-ibm-aix6.1.0.0 ..." and CFLAGS="-qcpluscmt -DAIX"

but I believe there should be an elegant way to handle this problem.

(iv) HAS_BLAS and BLASOPT: IBM's ESSL is a 64-bit maths library but it only handle 32-bit integer, so must we convert the code to 32-bit using make 64_to_32?

(v) what is the difference between "make 64_to_32" and setting USE_64TO32=y?

(vi) OBJECT_MODE=64: This is a variable I saw on some discussion, but it has not been documented on the instruction. What actually is it? How does it work if we want to use ESSL (32-bit) on a IBM system?

(vii) USE_OLDAIO=y : is it a valid choice on a Power7 AIX system?

(viii) USE_MPI, USE_MPIF and USE_MPIF4: what are the correct choices for these variables?

(ix) How do we use a pre-build GA library to build NWChem? The way discussed in the INSTALL file does not work all the time (Makefile attempts to rebuild GA, with the default configure options, although a GA is already in /src/tools/install directory)

Thank you so much!

Regards,
Dominic Chien

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Here are some relevant discussion I have gone through so far:
http://www.nwchem-sw.org/index.php/Compiling_NWChem

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id737/Compiling_on_IBM_P775.html
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id407/Memory_problem_on_AIX.html
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id130/Compilation_on_IBM_Power7_and_AI....html
https://groups.google.com/forum/#!topic/hpctools/vyRF8YqVwNI

=====================================================
Here is the OS and compilers information
$ uname -a
AIX cirrus 1 6 00F667324C00 powerpc AIX

$ mpxlf_r -qversion
IBM XL Fortran for AIX, V14.1 (5765-J04, 5725-C74)
Version: 14.01.0000.0002

$ mpcc_r -qversion
IBM XL C/C++ for AIX, V11.1 (5724-X13)
Version: 11.01.0000.0000
=====================================================
Edited On 5:09:30 PM PDT - Thu, Apr 24th 2014 by Chiensh

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Dominic
Here are the replies I am able to give to your questions
I would stick to NWCHEM_TARGET=IBM64 and ARMCI_NETWORK=MPI-TS & USE_MPI=y
You need to set "USE_64TO32=y and then execute make 64_to_32
Please send us the error you are getting trying to replace the tools and a list of the steps you have taken


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