Search found 21 matches

by jianzhifu
Tue Dec 08, 2020 4:10 am
Forum: Configuring and compiling ABINIT
Topic: why the HDF5 and libxc is enable but not work? [SOLVED]
Replies: 5
Views: 15355

Re: why the HDF5 and libxc is enable but not work? [SOLVED]

Code: Select all

LINALG_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl"
the above setting in the file configure.ac9 could solve the "undefined reference to" error
by jianzhifu
Fri Dec 04, 2020 1:17 am
Forum: Configuring and compiling ABINIT
Topic: error when compile 9.2.1 fallback [SOLVED]
Replies: 1
Views: 10902

Re: error when compile 9.2.1 fallback [SOLVED]

when install abinit 9.2.2 ,the problem is solved
by jianzhifu
Wed Dec 02, 2020 10:01 am
Forum: Configuring and compiling ABINIT
Topic: why the HDF5 and libxc is enable but not work? [SOLVED]
Replies: 5
Views: 15355

Re: why the HDF5 and libxc is enable but not work? [SOLVED]

Dear Jean-Michel Beuken, when I compile abinit 9.2.1,the fallback could not be compiled rightly,so the fallback of abinit 9.0.4 is used for installing abinit 9.2.1. When I replace by abinit 9.2.2,the problem is solved。 But when I make the makefile of 9.2.2, there are many “undefined reference”, ../....
by jianzhifu
Wed Oct 28, 2020 7:46 am
Forum: Configuring and compiling ABINIT
Topic: why the HDF5 and libxc is enable but not work? [SOLVED]
Replies: 5
Views: 15355

Re: why the HDF5 and libxc is enable but not work? [SOLVED]

Dear Jean-Michel Beuken,
As you suggested, the config.ac9 is modified, but the problem still exists,
the config.log is shown in the attachment.

Could you give me some advice?

Thanks!

zj.
by jianzhifu
Sat Oct 24, 2020 12:07 pm
Forum: Configuring and compiling ABINIT
Topic: why the HDF5 and libxc is enable but not work? [SOLVED]
Replies: 5
Views: 15355

why the HDF5 and libxc is enable but not work? [SOLVED]

Dear all, When I compile the libxc, and then compile the abinit, The libxc and HDF5 is enabled but can not work. I use centos 8.2, intel compilers_and_libraries_2020.2.254 && parallel_studio_xe_2020.2.108 The configure error is: Abinit feature triggers status ============================== The follo...
by jianzhifu
Wed Oct 21, 2020 10:36 am
Forum: Configuring and compiling ABINIT
Topic: error when compile 9.2.1 fallback [SOLVED]
Replies: 1
Views: 10902

error when compile 9.2.1 fallback [SOLVED]

Dear all, When I compile abinit 9.2.1 fallback by build-abinit-fallbacks.sh, There is an error: the file "abinit-fallbacks-config" can not be found. I use centos 8.2, intel compilers_and_libraries_2020.2.254 && parallel_studio_xe_2020.2.108 The build-abinit-fallbacks.sh file is: #!/bin/bash # Init f...
by jianzhifu
Fri Sep 11, 2020 3:05 am
Forum: Ground state
Topic: BUG:my_atmtab should have a size equal to my_natom
Replies: 0
Views: 3555

BUG:my_atmtab should have a size equal to my_natom

Dear all, When I do a HSE calculation using abinit 8.10.3, there is a Bug: (in the file:__ABI_MPIABORTFILE__) --- !BUG src_file: m_paral_atom.F90 src_line: 208 mpi_rank: 11 message: | my_atmtab should have a size equal to my_natom ! ... The input files and output files are in the attachment. Could y...
by jianzhifu
Sun Nov 19, 2017 9:06 am
Forum: Ground state
Topic: segmentation fault (core dumped) when run abinit 8.6.1
Replies: 0
Views: 1747

segmentation fault (core dumped) when run abinit 8.6.1

Dear all, When I run abinit 8.6.1 for a test with the input file in tests folder (in the v5 folder for t09.in). There is a segmentation fault (core dumped). The abinit 8.6.1 is compiled with intel compilers_and_libraries_2016.3.210(or intel parallel_studio_xe_2016.3.067). The OS is centos 7 x86_64 w...
by jianzhifu
Wed Dec 07, 2016 9:37 am
Forum: Other tools and postprocessing in ABINIT
Topic: Questions about the unit of the thermopower by conducti
Replies: 0
Views: 2360

Questions about the unit of the thermopower by conducti

Dear All, The Post-processing Tool is conducti. I know the unit of thermopower in the international system of units is V/K (volts per kelvin), in the output of conducti for thermopower " thermopower(ua) Stp(microohm/K)", how to convert the "microohm/K" unit of thermopower to V/K?...
by jianzhifu
Mon Jul 25, 2016 2:46 am
Forum: Configuring and compiling ABINIT
Topic: problem for install abinit 8.0.8 [SOLVED]
Replies: 11
Views: 14611

Re: problem for install abinit 8.0.8 [SOLVED]

Hello What does mpiifort --version an mpicc --version return you ? If Intel Ifort ou Intel ICC then we need to investigate more, otherwise, it means you intelmpi was not compile with intel compilers and so the default compiler for mpi is not intel. Rebuilt you intelmpi or force the compiler to be i...
by jianzhifu
Fri Jul 08, 2016 1:36 am
Forum: Configuring and compiling ABINIT
Topic: problem for install abinit 8.0.8 [SOLVED]
Replies: 11
Views: 14611

problem for install abinit 8.0.8 [SOLVED]

Hi,all when I use intel 2016 to install abinit 8.0.8, then turn to GNU C and fortran. that is : Summary of important options: * C compiler : gnu version 4.4 * Fortran compiler: gnu version 4.4 * architecture : intel xeon (64 bits) and the configure : ./configure CC="mpicc" CXX="mpicxx...
by jianzhifu
Mon Aug 17, 2015 12:06 pm
Forum: Ground state
Topic: The WARNING:the minimization is stopped for this block
Replies: 5
Views: 5208

The WARNING:the minimization is stopped for this block

Dear All, when I do a ground state calculation, there are warnings “the minimization is stopped for this block”, Could you give me some advices about it? Thanks! condition number of the Gram matrix = 426929.268496149 Lobpcgwf: restart performed condition number of the Gram matrix = 40184211.8787539 ...
by jianzhifu
Mon Aug 17, 2015 11:31 am
Forum: Link to other codes
Topic: error for JTH PAW atomic datasets table [SOLVED]
Replies: 3
Views: 6435

Re: error for JTH PAW atomic datasets table [SOLVED]

jbeuken wrote:corrected…

( side effect after migration of the website )

jmb


thanks jbeuken!
by jianzhifu
Mon Aug 17, 2015 11:11 am
Forum: Ground state
Topic: error when do a groud state calculation [SOLVED]
Replies: 4
Views: 4994

Re: error when do a groud state calculation [SOLVED]

Thanks Sheng, when decrease the cpu numbers and increase the ecut, the warning disappear.
The calculation is about the transport properties of liquid neon,
like the example inabinit-7.10.4\tests\v3\Input t78.in t79.in.
by jianzhifu
Tue Aug 11, 2015 11:14 am
Forum: Ground state
Topic: error when do a groud state calculation [SOLVED]
Replies: 4
Views: 4994

Re: error when do a groud state calculation [SOLVED]

Thank Sheng! I will try it.
by jianzhifu
Sat Aug 08, 2015 7:00 am
Forum: Ground state
Topic: error when do a groud state calculation [SOLVED]
Replies: 4
Views: 4994

error when do a groud state calculation [SOLVED]

Dear All, when I do a groud state calculation, there is a warning, and the calculation stop. Could you give some advices? Thanks! ####################################################################### getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 128 128 128 ecut(hartree)= 30.000 => boxcut(ratio)...
by jianzhifu
Sun Jun 28, 2015 3:12 am
Forum: Configuring and compiling ABINIT
Topic: make error ABINIT 7.10.4 [SOLVED]
Replies: 1
Views: 3259

Re: make error ABINIT 7.10.4 [SOLVED]

[SOLVED]

Solved
The compiling progress need one hour and ten minutes, and successfully complete in INTEL I7 CORE 3770, 4G memory.
by jianzhifu
Sat Jun 27, 2015 5:05 pm
Forum: Configuring and compiling ABINIT
Topic: make error ABINIT 7.10.4 [SOLVED]
Replies: 1
Views: 3259

make error ABINIT 7.10.4 [SOLVED]

Dear all, UBUNTU 14.04 x86_64 INTEL 2013 SP1 2.144 icc ifort OPENMPI 1.8.4 mpicc mpif90 FFTW 3.3.4 when I complied Abinit 7.10.4 the cursor blinks and not continue to complie xcpbe.F90, why? mpif90 -DHAVE_MPI -DHAVE_MPI1 -DHAVE_LIBXC -I. -I../.. -I/home/myu1404/work/abinit/7104/abinit-7.10.4/fallbac...
by jianzhifu
Tue Jun 02, 2015 3:10 am
Forum: Link to other codes
Topic: error for JTH PAW atomic datasets table [SOLVED]
Replies: 3
Views: 6435

error for JTH PAW atomic datasets table [SOLVED]

When I want to obtain the neon PAW pseudopotential from http://www.abinit.org/downloads/PAW2,
but when I point the Ne element, and then show the N element pseudopotentail.
This seem like the table is a dislocation problem.

Is there a manager to resolve the problem?
by jianzhifu
Tue Dec 09, 2014 2:02 pm
Forum: Configuring and compiling ABINIT
Topic: compiling ABINIT 7.10.2 on Ubuntu 14.04 with Intel compiler [SOLVED]
Replies: 5
Views: 8955

Re: compiling ABINIT 7.10.2 on Ubuntu 14.04 with Intel compi [SOLVED]

Thanks jbeuken, I have compiled the abinit 7.10.2 with intel compiler 11 (openmpi-1.6.5). but have no tests.

yes, may be the intel compilier 2015 have some problems in compiling Abinit.

Thanks jbeuken for your advice.
by jianzhifu
Sat Dec 06, 2014 11:49 am
Forum: Configuring and compiling ABINIT
Topic: compiling ABINIT 7.10.2 on Ubuntu 14.04 with Intel compiler [SOLVED]
Replies: 5
Views: 8955

compiling ABINIT 7.10.2 on Ubuntu 14.04 with Intel compiler [SOLVED]

Dear users and developers excuse me if I bother you but I am not able to compile and install ABINIT 7.10.2 on Ubuntu 14.04 (64bits) with Intel compiler 2015 (openmpi-1.8.3) when make mj4 , there is a error. The error is inpspheads.F90(113): internal error: Please visit 'http://www.intel.com/software...