Search found 306 matches

by jbeuken
Sat Dec 14, 2019 11:07 pm
Forum: Configuration
Topic: Error in compiling 8.10.3 (m_polynomial_coeff)
Replies: 2
Views: 173

Re: Error in compiling 8.10.3 (m_polynomial_coeff)

Hi Oleg, Version 8.10.3 has not been tested with gnu gfortran 9.2.0 on our testfarm. I just tested it: it's OK .... But, on a ubuntu 18.04 with the gfortran version 9.2.1 of ubuntu, the compilation fails as you observed... With the same configuration, a development version 8.11.13 of ABINIT passes t...
by jbeuken
Mon Nov 25, 2019 10:16 am
Forum: Platform specific questions
Topic: Internal compiler error of Abinit-8.10.1 in CentOS 6.9
Replies: 4
Views: 219

Re: Internal compiler error of Abinit-8.10.1 in CentOS 6.9

Hi, Sorry, I made a typo in the command ( only one dash ! ) mpif90 -show can you retry ? In your marge.in file, there is : with_mpi_prefix="/data2/arindam/VASP/openmpi-4.0.2" Then, the output of the "mpif90 -show" command should be something like > mpif90 -show gfortran -I/data2/arindam/VASP/openmpi...
by jbeuken
Fri Nov 22, 2019 10:53 am
Forum: Platform specific questions
Topic: Error readind /proc/ file with abinit 8.10.3
Replies: 1
Views: 175

Re: Error readind /proc/ file with abinit 8.10.3

NFS and/or Network problems :?:

my 5¢

jmb
by jbeuken
Fri Nov 22, 2019 10:50 am
Forum: Platform specific questions
Topic: ABINIT 8.10.3 with GPU, MKL and MAGMA - segmentation fault
Replies: 1
Views: 140

Re: ABINIT 8.10.3 with GPU, MKL and MAGMA - segmentation fault

Hi, this is the ac file used in our testfarm : FC_LDFLAGS_EXTRA="-Wl,-z,muldefs" FC_LIBS="-lstdc++ -ldl" enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="${MPIHOME}" enable_gpu="yes" with_gpu_flavor="cuda-double" NVCC_CFLAGS="-O3 -gencode arch=compute_70,code=sm_70 -gencode arch=compute_30,code...
by jbeuken
Fri Nov 15, 2019 2:33 pm
Forum: Configuration
Topic: abinit8.10.3 tests [v8][t57] failed
Replies: 5
Views: 366

Re: abinit8.10.3 tests [v8][t57] failed

Dear Ziye,

I think that "--enable-netcdf" is not a known option

try to use :

Code: Select all

--with-trio-flavor="netcdf"


at the end of configure output, you must see in the "Final Remarks" :

Code: Select all

* TRIO   flavor = netcdf


A+

jmb
by jbeuken
Fri Nov 15, 2019 10:41 am
Forum: Configuration
Topic: Missing support for LibXc error at runtime
Replies: 1
Views: 59

Re: Missing support for LibXc error at runtime

hi,

add

Code: Select all

--with-dft-flavor=libxc


you must see at the end of configure :

Code: Select all

 * DFT    flavor = libxc
by jbeuken
Thu May 16, 2019 7:13 pm
Forum: Configuration
Topic: [Linux+GPU]abinit8.10.2 make fails with error
Replies: 3
Views: 499

Re: [Linux+GPU]abinit8.10.2 make fails with error

Do you mean that abinit-8.10.2 does not support GPU/CUDA version currently?


exactly ! it's a regression... :roll:

jmb
by jbeuken
Wed Apr 10, 2019 10:05 pm
Forum: Configuration
Topic: lapack-abinit_6.10.tar.gz cannot be downloaded
Replies: 1
Views: 309

Re: lapack-abinit_6.10.tar.gz cannot be downloaded

sorry !

fixed... I hope...

regards
jmb
by jbeuken
Fri Mar 08, 2019 11:07 am
Forum: Configuration
Topic: Compiling with MPI and Intel 19.0 [SOLVED]
Replies: 13
Views: 1867

Re: Compiling with MPI and Intel 19.0 [SOLVED]

Hi, quickly: I don't reproduce the behavior you observe [root@yquem fast_t01]# mpiifort -V Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411 Copyright (C) 1985-2017 Intel Corporation. All rights reserved. FOR NON-COMMERCIAL USE ONLY ../....
by jbeuken
Fri Feb 22, 2019 9:28 pm
Forum: Configuration
Topic: Configuring Abinit 8.10 with NetCDF as default [SOLVED]
Replies: 6
Views: 1131

Re: Configuring Abinit 8.10 with NetCDF as default [SOLVED]

Hi, Is there anyway to simply tell the program to not write the NetCDF files in parallel? simple answer : no some more details... libpnetcdf-dev : not usable because it's another paradigm ubuntu packages : libnetcdf-dev + libnetcdff-dev + libhdf5-openmpi-dev + libhdf5-mpi-dev : don't work ubuntu did...
by jbeuken
Tue Feb 19, 2019 10:41 pm
Forum: Configuration
Topic: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]
Replies: 5
Views: 827

Re: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]

Tom, I made a patch for the next release ( 8.10.3 ) the problem affects not only anaddb, but 11 other binaries here is a "simple" workaround made for anaddb but you must repeat these steps for all other binaries : 1) in src/98_main, edit the Makefile 2) search : anaddb_LDADD 3) after "...
by jbeuken
Tue Feb 19, 2019 8:33 pm
Forum: Configuration
Topic: Configuring Abinit 8.10 with NetCDF as default [SOLVED]
Replies: 6
Views: 1131

Re: Configuring Abinit 8.10 with NetCDF as default [SOLVED]

I'm just found that there is a parallel netcdf lib ( libpnetcdf-dev ) : to try...

jmb
by jbeuken
Tue Feb 19, 2019 3:18 pm
Forum: Configuration
Topic: Configuring Abinit 8.10 with NetCDF as default [SOLVED]
Replies: 6
Views: 1131

Re: Configuring Abinit 8.10 with NetCDF as default [SOLVED]

Hi, it seems that the "enable_netcdf_default" option involves netcdf-4 with a parallel hdf5 the netcdf package of ubuntu does not seem to support this configuration below the ac file which contains the 4 configurations I tested: 1) netcdf of ubuntu 2) compilation of netcdf-4.6 + netcdf-for...
by jbeuken
Tue Feb 19, 2019 3:00 pm
Forum: Configuration
Topic: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]
Replies: 5
Views: 827

Re: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]

Hi,

it's a bug...

I reproduced the problem with abinit 8.11.5 under ubuntu 18.10.2 with packages gnu 7.3 / libgsl-dev
by jbeuken
Sun Feb 17, 2019 4:05 pm
Forum: Configuration
Topic: installationerror
Replies: 3
Views: 464

Re: installationerror

oot@master:~# mpif90 --version GNU Fortran (Ubuntu 4.9.1-16ubuntu6) 4.9.1 Copyright (C) 2014 Free Software Foundation, Inc. pretty old env... : 4.9 no more supported ( >= gnu 5.3 ) root@master:~# mpif90 -show gfortran -I/usr/local/include -I/usr/local/include -L/usr/local/lib -lmpifort -Wl,-rpath -...
by jbeuken
Thu Feb 14, 2019 10:50 am
Forum: Platform specific questions
Topic: Installation of (parallel) Abinit in Windows 10
Replies: 1
Views: 811

Re: Installation of (parallel) Abinit in Windows 10

Hi,

take a look at the : viewtopic.php?f=2&t=3927

another solution : use the CygWin64 env : https://cygwin.com/install.html


jmb
by jbeuken
Thu Feb 14, 2019 10:45 am
Forum: Configuration
Topic: installationerror
Replies: 3
Views: 464

Re: installationerror

Hi,

we need more infos...

which type/version of compiler ?

what is the output of theses cmd ?:

Code: Select all

mpif90 --version
mpif90 -show


jmb
by jbeuken
Tue Feb 12, 2019 11:31 pm
Forum: Configuration
Topic: Error: Type mismatch in argument [SOLVED]
Replies: 1
Views: 310

Re: Error: Type mismatch in argument [SOLVED]

Hi,

what is the version of your compiler?

Code: Select all

gcc --version
gfortran --version


we support only gcc >= 4.9

regards

jmb
by jbeuken
Tue Feb 12, 2019 11:38 am
Forum: Configuration
Topic: m_drivexc.F90:1972: internal compiler error: Segmentation f [SOLVED]
Replies: 5
Views: 722

Re: m_drivexc.F90:1972: internal compiler error: Segmentatio [SOLVED]

in ~abinit/KNOWN_PROBLEMS

Status, for the different versions of compilers that are supported (or might become soon).

GNU Fortran compiler (presently tested : v4.9, v5.3, v5.4, v6.3, v6.4, v6.5, v7.2, v7.3, v8.2)
All are mostly OK


gcc 4.4 is no more supported

jmb
by jbeuken
Mon Feb 11, 2019 9:17 pm
Forum: Testing and Documentation
Topic: FallBacks or not?
Replies: 5
Views: 576

Re: FallBacks or not?

Hi Zenith, As Eric says, it's better to let ABINIT install standard plugins.... Concerning the HDF5 problem, the build system of ABINIT does not yet support "as standard" the installation of HDF5 ( parallel or serial )... ( the installation of internal netcdf fallback does not support HDF5...
by jbeuken
Mon Feb 11, 2019 8:59 pm
Forum: Configuration
Topic: m_drivexc.F90:1972: internal compiler error: Segmentation f [SOLVED]
Replies: 5
Views: 722

Re: m_drivexc.F90:1972: internal compiler error: Segmentatio [SOLVED]

Hi, --with-linalg-libs="-llapack -lblas" this is not correct... you forgot "-L" = the path where to find the libs ... something like that : --with-linalg-libs="-L/usr/lib/ -llapack -lblas" --with-mpi-level=2 95% of the time, this is not necessary... if the installation ...
by jbeuken
Thu Feb 07, 2019 2:43 pm
Forum: Configuration
Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
Replies: 9
Views: 1347

Re: Configuration problems with Abinit 8.10.2 [SOLVED]

Hi, Clearly, there is a problem with your netcdf installation... in config.log : gfortran -o conftest -g -ffree-line-length-none -I/usr/lib/netcdf/include conftest.F90 -L/usr/lib/netcdf/lib -lnetcdff -lnetcdf -L/usr/lib/gcc/x86_64-linux-gnu/8 -L/usr/lib/gcc/x86_64-linux-gnu/8/../../../x86_64-linux-g...
by jbeuken
Wed Feb 06, 2019 12:11 pm
Forum: Configuration
Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
Replies: 9
Views: 1347

Re: Configuration problems with Abinit 8.10.2 [SOLVED]

ok ! PATHs seems to exist... I do not understand why the netcdf is badly detected... can you try with this config ? ( I added -lxcf90 and -latompaw ) prefix="/usr/local" with_trio_flavor="netcdf" with_netcdf_incs="-I/usr/lib/netcdf/include" with_netcdf_libs="-L/usr...
by jbeuken
Tue Feb 05, 2019 11:50 pm
Forum: Testing and Documentation
Topic: FallBacks or not?
Replies: 5
Views: 576

Re: FallBacks or not?

Hi the build system (BS) installs the fallbacks that you request if you put in you .ac file with_trio_flavor="netcdf" with_dft_flavor="atompaw+libxc+wannier90" the BS downloads, compiles and installs the fallbacks inside the abinit folder and will be used to build abinit binary.....