Search found 355 matches
- Tue Mar 03, 2020 4:46 pm
- Forum: Configuring and compiling ABINIT
- Topic: Compiling with MPI and Intel 19.0 [SOLVED]
- Replies: 15
- Views: 14729
- 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...
- 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,
little question : abinit crahes with "abinit -b" and/or with fast tests suite ?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
- Wed Jan 29, 2020 3:33 pm
- Forum: Configuring and compiling ABINIT
- Topic: Abinit for windows 10 64bits
- Replies: 3
- Views: 3784
- 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...
- 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...
- 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
my 5¢
jmb
- 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...
- 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 :
at the end of configure output, you must see in the "Final Remarks" :
A+
jmb
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
- 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
you must see at the end of configure :
add
Code: Select all
--with-dft-flavor=libxc
you must see at the end of configure :
Code: Select all
* DFT flavor = libxc
- 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...
jmb
- 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
fixed... I hope...
regards
jmb
- 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 ../....
- 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...
- Wed Feb 20, 2019 4:38 pm
- Forum: Configuring and compiling ABINIT
- Topic: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]
- Replies: 5
- Views: 6186
- 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 "...
- 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
jmb
- 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...
- 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
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
- 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 -...
- 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
take a look at the : viewtopic.php?f=2&t=3927
another solution : use the CygWin64 env : https://cygwin.com/install.html
jmb
- 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 ?:
jmb
we need more infos...
which type/version of compiler ?
what is the output of theses cmd ?:
Code: Select all
mpif90 --version
mpif90 -show
jmb
- 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?
we support only gcc >= 4.9
regards
jmb
what is the version of your compiler?
Code: Select all
gcc --version
gfortran --version
we support only gcc >= 4.9
regards
jmb
- 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
gcc 4.4 is no more supported
jmb
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
- 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...