ABINIT Discussion Forums

Fabien,

to disable : atompaw libx wannier90 bigdft

--with-dft-flavor=none

to disable : netcdf fox etsf_io

--with-trio-flavor=none

and perhaps

--enable-connectors=no

good luck
jmb

Hello, to define the DFT libraries, we use ( from 6.6.x and above ) --with-dft-flavor="atompaw+bigdft+libxc+wannier90" ( the default ) then , to disable libxc --with-dft-flavor="atompaw+bigdft+wannier90" meanwhile, I succeed to compile abinit 6.6.1 with libxc on Mac OS X 10.5 / i...

Hi, source /usr/local/intel/current/bin/ifortvars.sh intel64 export FC=mpif90 export CC=mpicc ./configure --enable-mpi="yes" --enable-64bit-flags="yes" make where is the MPI distribution ? what is the result of which mpif90 echo $PATH if the first cmd gives a path ( /the/path ), ...

Hi, the support of MPI is not activated : ============================================================================== === Connectors === ============================================================================== checking whether MPI is usable... no configure: WARNING: MPI support is broken! c...

hello, I'm forget to answer to the next problem.. When I attempt to download an element like Lithium with link m a new empty page opens and no further activity occurs. No downloads are initiated at this time. In order to diagnose this problem I tried logging in to the ftp server first using an anony...

Hello,

as you see in the cation ( for Nb and Cr : no file avalaible for TM ) , you can find FHI psp for theses elements

but, right, the links are bad : corrected...

regards

jmb

Hello, I'm using the gnu fortran compiler, installed as gcc-fortran-4.1.2-46.el5_4.2. libgfortran and cpp are installed as the same version. the gcc 4.1.2 is not any more supported... the default parameters for compilation are, among others, "-mtune=native -march=native" not recognized by ...

Igor,

it's not so oddly : two days before, the subscription was to "None" and I forced it to "Day"

I suspect that, the last update of Digest module resets all subscriptions...

happy that it works...

jmb

Hello Igor, First of all, the configuration of Digest must be made with the prosilver style ( not implemented with subsilver2 ) In your "User Control Panel" / tab "Digests" / "Basics" / "Type of digest wanted" : did you see "Daily" ( I force DAY in t...

Hello,

it's a "classic" problem...

This is a problem related to the mkdir command, which behaves non-standardly on your system aka not GNU.

before running configure, you may try with:

export MKDIR_P="mkdir -p"

jmb

Hi, yes... (working with abinit 6.2.3 and soon with 6.4.1 ) on a Power6 ( OpenPower 510 AIX 6.1 ) with these options for configure : CPP="/usr/lpp/xlf/bin/cpp" CC="/usr/lpp/ppe.poe/bin/mpcc_r" CFLAGS="-qlanglvl=stdc99 -O3 -q64 -qspill=2000 -qarch=pwr6 -qtune=auto -qcache=aut...

ok !! the compilation of wannier plugins works
the error msg concerning lapack is normal
now



jmb

Hi Junjie there is the same "machine/OS/compiler" combinaison on our test farm ( coba2_intel11 : m ) then I can test your commands ( ./configure and make ) the output of configure is the same and my compilation of Abinit is ok... ... Making all in wannier90 make[3]: Entering directory `/ho...

Hi

At least one of the consultants at NERSC seems to think that I should not use --with-mpi-prefix

which are the results of these commands :

which mpif90

mpif90 -show

jmb

Hi, enable_debug="no" CC="cc" CFLAGS="-O3 -fno-unsafe-math-optimizations" CXX="CC" CXXFLAGS="-O3 -fno-unsage-math-optimizations" FC="ftn" FCFLAGS="-O3 -fno-unsafe-math-optimizations" enable_mpi="yes" enable_mpi_io="...

Hello Alfred,

I see that you use scalapack... it's not yet officially supported...

have you running all tests of abinit distribution ?

regards

jmb

Hello, you can see the benchmarks for some abinit versions on m 2 x Xeon Quad 3Ghz ( nehalem ) with 12 GB + 2 x 400 GB SAS drive : 5 KEuros... is a good choice for node for cluster , the interconnect ( network ) is the bottleneck : infiniband is good but it's 50% of budget... drive : it's not a prob...

Hi, I'm just tried with 6.0.4 on Xeon L5420 with intel 10.1 and openmpi 1.3.1 ./configure --with-config-file=host.ac in host.ac : enable_optim="yes" with_fc_optflags="-O2" enable_mpi="yes" with_mpi_prefix="/cvos/shared/apps/openmpi/intel/64/1.3.1/" enable_gw_d...

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

Hello,

try with

FC_LDFLAGS_EXTRA="-Wl,-search_paths_first"

in the configure command

jmb

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 cppoption...

Hi,
cau you list the content of /opt/abinit-5.8.4/plugins/bigdft directory ?

ls -al /opt/abinit-5.8.4/plugins/bigdft

jmb

HI, make[3]: Entering directory `/opt/abinit-5.8.4/src/98_main' gfortran -O2 -g -ffree-line-length-none -o abinis abinis-abinit.o ../../src/95_drive/lib95_drive.a ../../src/93_rdm/lib93_rdm.a ../../src/79_seqpar_mpi/lib79_seqpar_mpis.a ../../src/77_ddb/lib77_ddb.a ../../src/77_suscep/lib77_suscep.a ...

Hi Joe, well, yet again I have uploaded PAW data sets to the web site and yet again I cannot get the site to show them all. I succeeded in changing the name on the 031-Ga set from 031-ga (the default, lower-case) to 031-Ga (upper-case, as used by the periodic table graphic) but I cannot get the syst...

Hello,

it's a "classic" problem on MacOS

This is a problem related to the mkdir command, which behaves non-standardly on your system.

but the "native" /bin/mkdir makes a good job

before running configure, you may try with:

export MKDIR_P="mkdir -p"

jmb