Search found 355 matches

by jbeuken
Tue Feb 18, 2020 9:23 pm
Forum: Ground state
Topic: MIXing coefficients for ALCHemical potentials [SOLVED]
Replies: 8
Views: 6464

Re: MIXing coefficients for ALCHemical potentials [SOLVED]

Found the token NPSPALCH in the input file. This name is not one of the registered input variable names (see https://www.abinit.org/doc). Action: check your input file. You likely mistyped the input variable. for abinit version less that 8.10.x, go in this page : https://www.abinit.org/packages and...
by jbeuken
Mon Feb 03, 2020 12:18 pm
Forum: Configuring and compiling ABINIT
Topic: Abinit 8.10.3 compiled with gnu 9.1: DFT calculation crash [SOLVED]
Replies: 8
Views: 9123

Re: Abinit 8.10.3 compiled with gnu 9.1: DFT calculation crash [SOLVED]

Hi Davide,
I've compiled the branch release-8-10 of gitlab.
the compilation is succesfull, however when I try to run the code it crashes with the message
little question : abinit crahes with "abinit -b" and/or with fast tests suite ?
by jbeuken
Wed Jan 29, 2020 3:33 pm
Forum: Configuring and compiling ABINIT
Topic: Abinit for windows 10 64bits
Replies: 3
Views: 3784

Re: Abinit for windows 10 64bits

Hi,

no package available for now

see this topic here
by jbeuken
Sat Dec 14, 2019 11:07 pm
Forum: Configuring and compiling ABINIT
Topic: Error in compiling 8.10.3 (m_polynomial_coeff) [SOLVED]
Replies: 7
Views: 10871

Re: Error in compiling 8.10.3 (m_polynomial_coeff) [SOLVED]

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: Configuring and compiling ABINIT
Topic: Internal compiler error of Abinit-8.10.1 in CentOS 6.9
Replies: 4
Views: 3730

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: Configuring and compiling ABINIT
Topic: Error readind /proc/ file with abinit 8.10.3
Replies: 1
Views: 2134

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: Configuring and compiling ABINIT
Topic: ABINIT 8.10.3 with GPU, MKL and MAGMA - segmentation fault
Replies: 1
Views: 2366

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: Configuring and compiling ABINIT
Topic: abinit8.10.3 tests [v8][t57] failed
Replies: 5
Views: 3616

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: Configuring and compiling ABINIT
Topic: Missing support for LibXc error at runtime [SOLVED]
Replies: 2
Views: 3726

Re: Missing support for LibXc error at runtime [SOLVED]

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: Configuring and compiling ABINIT
Topic: [Linux+GPU]abinit8.10.2 make fails with error
Replies: 3
Views: 3304

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: Configuring and compiling ABINIT
Topic: lapack-abinit_6.10.tar.gz cannot be downloaded
Replies: 1
Views: 2243

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: Configuring and compiling ABINIT
Topic: Compiling with MPI and Intel 19.0 [SOLVED]
Replies: 15
Views: 14729

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: Configuring and compiling ABINIT
Topic: Configuring Abinit 8.10 with NetCDF as default [SOLVED]
Replies: 6
Views: 6536

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: Configuring and compiling ABINIT
Topic: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]
Replies: 5
Views: 6186

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: Configuring and compiling ABINIT
Topic: Configuring Abinit 8.10 with NetCDF as default [SOLVED]
Replies: 6
Views: 6536

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: Configuring and compiling ABINIT
Topic: Configuring Abinit 8.10 with NetCDF as default [SOLVED]
Replies: 6
Views: 6536

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: Configuring and compiling ABINIT
Topic: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]
Replies: 5
Views: 6186

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: Configuring and compiling ABINIT
Topic: installationerror
Replies: 3
Views: 2916

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: Configuring and compiling ABINIT
Topic: Installation of (parallel) Abinit in Windows 10
Replies: 1
Views: 4044

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: Configuring and compiling ABINIT
Topic: installationerror
Replies: 3
Views: 2916

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: Configuring and compiling ABINIT
Topic: Error: Type mismatch in argument [SOLVED]
Replies: 1
Views: 2688

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: Configuring and compiling ABINIT
Topic: m_drivexc.F90:1972: internal compiler error: Segmentation f [SOLVED]
Replies: 5
Views: 4970

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: Improving ABINIT
Topic: FallBacks or not?
Replies: 5
Views: 9772

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...