Compiling ABINIT on an IBM Power 750 Express

[jens]

Hi,

I'm trying to compile ABINIT 6.0.4 in parallel on an IBM Power 750 express (AIX 6.1, Power7,xlf 13).

I've started with a serial build and have adapted the file:

abinit-6.0.4/doc/config/build-examples/bb_power6-xlf_ibm6_serial.ac

and have just added options to compile for Power7 (e.g. with_fc_optflags="-qarch=pwr7 -qtune=pwr7 -q64 -O3 -qhot -lxlopt -qstrict -qcache=auto -bmaxdata:2000000000 -qmaxmem=-1 -qsuppress=1500-036")

The compilation currently fails with:
/usr/bin/xlf90_r -q64 -DHAVE_CONFIG_H -I. -I../../../src/01_macroavnew_ext -I../.. -I../../src/incs -I../../../src/incs -WF,-DHAV
E_CONFIG_H -qsuffix=cpp=F90:f=f90 -qfree=f90 -qmoddir=/home/jmht/abinit-6.0.4/build/src/mods -I/home/jmht/abinit-6.0.4/build/src/mods -qa
rch=pwr7 -qtune=pwr7 -q64 -O3 -qhot -lxlopt -qstrict -qcache=auto -bmaxdata:2000000000 -qmaxmem=-1 -qsuppress=1500-036 -WF,-DHAVE_CONFIG_H
-q64 -g -qzerosize -c -o io.o ../../../src/01_macroavnew_ext/io.F90
"../../config.h", line 1.1: 1515-019 (S) Syntax is incorrect.
"../../config.h", line 2.1: 1515-019 (S) Syntax is incorrect.

This is because config.h is a file with C-style /* */ comments which won't work with free-format fortran code (which I think the -qfree=f90 option is setting - this isn't an option I've set myself).

I tried removing -qfree from the above compilation line and replacing it with -qfixed, but then got a bunch of errors along the lines of:

"../../config.h", line 1.0: 1515-005 (S) Continuation line is not permitted at beginning of program or after INCLUDE, EJECT, @PROCESS statements or comment directive. Line is ignored.
"../../config.h", line 2.0: 1515-005 (S) Continuation line is not permitted at beginning of program or after INCLUDE, EJECT, @PROCESS statements or comment directive. Line is ignored.
"../../config.h", line 4.0: 1515-005 (S) Continuation line is not permitted at beginning of program or after INCLUDE, EJECT, @PROCESS statements or comment directive. Line is ignored.

Can anyone suggest a way around this?

Thanks,

Jens

[jbeuken]

hello,

This is because config.h is a file with C-style /* */ comments which won't work with free-format fortran code (which I think the -qfree=f90 option is setting - this isn't an option I've set myself).

try this :
copy the config file xlf.cfg ( /etc/xlf.cfg ?!? ) on your home and change
cppoptions = -C
by
cppoptions = -P

then add to /usr/bin/xlf90_r command, the option -F~/xlf.cfg

jmb

[jens]

Hi jbeuken,

Thanks so much for the tip - that worked perfectly.

I did look for a way to pass that option through to cpp with a command-line argument, but it seems like the config file is the only way.

Just for information for anyone else compiling Abinit on a similar platform, the build then failed with the following:

/usr/bin/xlf90_r -F/home/jmht/xlf.cfg.61 -q64 -DHAVE_CONFIG_H -I. -I../../../src/42_geometry -I../.. -I../../src/incs -I../.. /../src/incs -WF,-DHAVE_CONFIG_H -qsuffix=cpp=F90:f=f90 -qfree=f90 -qmoddir=/home/jmht/abinit-6.0.4/build/src/mods -I/home/jmht/ abinit-6.0.4/build/src/mods -qarch=pwr7 -qtune=pwr7 -q64 -O3 -qhot -lxlopt -qstrict -qcache=auto -bmaxdata:2000000000 -qmaxmem=-1 -q suppress=1500-036 -WF,-DHAVE_CONFIG_H -q64 -g -qzerosize -c -o symfind.o ../../../src/42_geometry/symfind.F90
"/tmp/F89306572-Ka3Mb", line 475.33: 1515-019 (S) Syntax is incorrect.
"/tmp/F89306572-Ka3Mb", line 475.46: 1514-050 (S) Specification statement is out of order. Statement is ignored.
"/tmp/F89306572-Ka3Mb", 1520-031 (W) Option DLINES is ignored within Fortran 90 free form and IBM free form.
** symfind === End of Compilation 1 ===
1501-511 Compilation failed for file symfind.F90.

This appears to be a bug with the compiler (xlf 13.1) as the line it's complaining about (in abinit-6.0.4src/42_geometry/symfind.F90:170) appears to be perfectly valid Fortran:

Code: Select all

!          ENDDEBUG
           natomcl(iclass)=natomcl(iclass)+1
--->           class(natomcl(iclass),iclass)=iatom
           foundcl=1

defining a temporary integer variable foo allowed the file to compile.

Code: Select all

foo=natomcl(iclass)
class(foo,iclass)=iatom

I'll post any other gotchas I come across in this thread.

Jens

[jbeuken]

jens,

thanks for your work around with 13.1... ( I don't know if it's possible to install this version on a power6/AIX6.1 )

only for information : the trunk of 6.2.1 (rc1) and 6.3.0( dev) work well with IBM/Power6/AIX 6.1/xlf 12.1 during the nightly test

you can see it on 6.2.1 and 6.3.0

regards

jmb

[jens]

Hi,

I got nearly all the way there but have no hit a problem I've no idea how to resolve. The final link was as follows:

/usr/bin/xlf90_r -bloadmap:map -F/home/jmht/xlf.cfg.61 -q64 -qsuffix=cpp=F90:f=f90 -qfree=f90 -qmoddir=/home/jmht/abinit-6.0.4/build/src/mods -I/home/jmht/abinit-6.0.4/build/src/mods -qarch=pwr7 -qtune=pwr7 -q64 -O3 -qhot -lxlopt -qstrict -qcache=auto -bmaxdata:2000000000 -qmaxmem=-1 -qsuppress=1500-036 -WF,-DHAVE_CONFIG_H -q64 -g -qzerosize -o abinit abinit-abinit.o ../../src/95_drive/lib95_drive.a ../../src/93_rdm/lib93_rdm.a ../../src/79_seqpar_mpi/lib79_seqpar_mpi.a ../../src/77_ddb/lib77_ddb.a ../../src/77_suscep/lib77_suscep.a ../../src/72_response/lib72_response.a ../../src/72_geomoptim/lib72_geomoptim.a ../../src/69_bse/lib69_bse.a ../../src/68_gw/lib68_gw.a ../../src/68_dmft/lib68_dmft.a ../../src/68_recursion/lib68_recursion.a ../../src/68_rsprc/lib68_rsprc.a ../../src/67_common/lib67_common.a ../../src/66_paw/lib66_paw.a ../../src/66_wfs/lib66_wfs.a ../../src/65_psp/lib65_psp.a ../../src/65_nonlocal/lib65_nonlocal.a ../../src/64_atompaw/lib64_atompaw.a ../../src/62_occeig/lib62_occeig.a ../../src/62_iowfdenpot/lib62_iowfdenpot.a ../../src/62_wvl_wfs/lib62_wvl_wfs.a ../../src/62_poisson/lib62_poisson.a ../../src/62_cg_noabirule/lib62_cg_noabirule.a ../../src/61_ionetcdf/lib61_ionetcdf.a ../../src/59_io_mpi/lib59_io_mpi.a ../../src/57_iovars/lib57_iovars.a ../../src/56_recipspace/lib56_recipspace.a ../../src/56_xc/lib56_xc.a ../../src/53_abiutil/lib53_abiutil.a ../../src/53_spacepar/lib53_spacepar.a ../../src/53_ffts/lib53_ffts.a ../../src/52_fft_mpi_noabirule/lib52_fft_mpi_noabirule.a ../../src/51_manage_mpi/lib51_manage_mpi.a ../../src/49_gw_toolbox_oop/lib49_gw_toolbox_oop.a ../../src/47_xml/lib47_xml.a ../../src/45_psp_parser/lib45_psp_parser.a ../../src/42_nlstrain/lib42_nlstrain.a ../../src/42_geometry/lib42_geometry.a ../../src/42_parser/lib42_parser.a ../../src/32_contract/lib32_contract.a ../../src/32_util/lib32_util.a ../../src/28_numeric_noabirule/lib28_numeric_noabirule.a ../../src/27_toolbox_oop/lib27_toolbox_oop.a ../../src/18_timing/lib18_timing.a ../../src/16_hideleave/lib16_hideleave.a ../../src/14_hidewrite/lib14_hidewrite.a ../../src/12_hide_mpi/lib12_hide_mpi.a ../../src/10_defs/lib10_defs.a ../../src/01_interfaces_ext/lib01_interfaces_ext.a -lessl /home/jmht/abinit-6.0.4/build/prereqs/linalg/lapack/liblapack.a

Which gave the following error in the loadmap file:

ld: 0711-318 ERROR: Undefined symbols were found.
The following symbols are in error:
Symbol Inpndx TY CL Source-File(Object-File) OR Import-File{Shared-object}
RLD: Address Section Rld-type Referencing Symbol
----------------------------------------------------------------------------------------------
&&N&defs_abitypes [649] ER UA /tmp/F89503152_Va2ab(../../src/68_rsprc/lib68_rsprc.a[prctfvw1.o])
00012818 .data R_POS [651] <&&N&defs_abitypes>

The problem appears to be that prctfvw1 uses defs_abitypes, but can't find it.

However several other files (e.g. prctfvw2 and interfaces_68_rsprc) that are in the same library also use that module and appear to find it o.k. - I'm assuming that because the library is created with the following command:

/usr/bin/ar -X 64 rc lib68_rsprc.a ladielmt.o lavnl.o mod_prc_memory.o moddiel_csrb.o newrho.o newvtr.o prcref.o prcref_PMA.o prctfw3.o prcrskerker2.o prcrskerker1.o prctfvw2.o prctfvw1.o interfaces_68_rsprc.o

so I'd have thought that depending on which way the linker resolved things either interfaces_68_rsprc or prctfvw2 would generate the error first.

Running nm on lib68_rsprc.a gives:

U &&N&defs_abitypes
0000000000012818 d &&N&defs_abitypes

so there are two symbols of that name in there - one defined, one undefined.

I'm confused...

Jens

[jens]

To half-answer my own question, the link failed because the:

../../src/50_abitypes_defs/lib50_abitypes_defs.a

library wasn't included.

I manually added it and I got an abinit binary - which unfortunately seg-faulted as soon as I tried to run it.

Before I try and chase why that might be, can anyone give me some clues as to why that library was missing, as it suggests something going wrong with the configuration?

I've attached the autoconf .ac file I'm using in case it sheds any light on what I might be doing wrong and am happy to put any other files on the web if they might be of help (sorry it's pdf - it's the only way I could get it to upload).

Thanks,

Jens