ABINIT Discussion Forums

I got the solution.

Remove " -lmkl_scalapack_lp64" from "with_linalg_libs".

I am making Abinit ver 8.2.2, at the end of "make", I got this error: -L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/ipp/lib/...

with $ runtests.py -j32, I got 2 failed and too much skipped on paral. (I am using mpich3.1 and intel13.1) See the summary: ...... [libxc][t03][np=1]: failed: absolute error 0.2 > 0.11 [seq][tsv2_81][np=0]: Skipped: Build environment defines the CPP variable HAVE_MPI [seq][tsv2_82][np=0]: Skipped: B...

Thanks.
My CPU is 2x Xeon E5-2690. Attached please find 2 files, t03.out (libxc) and t28.out (v67mbpt).
Meanwhile, I am going to try openmpi.
---Just tested: with openmpi 1.6 +intel13., it shows the same error.
WT

Thanks. My OS is CentOS 6.5- 64bit. Compiler is mpicc and mpif90 for MPICH version 3.1, icc and ifort version 13.1.3.192 Build 20130607 (gcc version 4.4.7 compatibility). dft_flavor="atompaw+bigdft+libxc+wannier90", atompaw-3.1.0.2, bigdft-1.7.0.93, bigdft-abi-1.0.4, libxc-2.0.3. Hi, Accor...

Following is my build.ac. enable_64bit_flags="yes" prefix="/usr/local/abinit7.8.2_mpich3intel13" CC="mpicc" CXX="mpicxx" FC="mpif90" enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/usr/local/mpich3_intel13" with_t...

Here is the "icpc -V" response:
Intel(R) C++ Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 13.1.3.192 Build 20130607
Copyright (C) 1985-2013 Intel Corporation. All rights reserved.
FOR NON-COMMERCIAL USE ONLY

Yesterday I did a simple computing by using abinit 7.6.2 build with mpich3.1+intel13. In the output file, I noticed that the C++ compiler is not intel13.1, but I did build mpich with"CXX=icpc", and build abinit7.6.2 with CXX="mpicxx" option. why? === Compiler Suite === C compiler...

Thanks. I added a line "paral_kgb 0" into the input file. Then it works fine without warnings anymore.

Could you please explain a little more about why this happens, and how does "paral_kgb 0" affect the computing results?

Best,
WT

When I aparallel run abinit (7.6.2), I got errors, like following in the log file: [weitong@magnetics tets1_mpichintel_parallel]$ /usr/local/mpich3_intel12/bin/mpiexec -np 8 /usr/local/abinit7.6.2_openmpi1.6GNU/bin/abinit < /home/weitong/setup/abinit/AbinitGUI/MySims/tets1_mpichintel_parallel/test1....

Thanks.
I checked output file, many NaN. These warnings happen with abinit7.6.2+mpich3+Intel compiler(ifort 12.1.5 or ifort 13.1)
I also tested mpirun the script with abinit7.6.2+openmpi1.6+GNU compiler, there is no warnings.

I am newer to Abinit. How to use paral_kgb=0

Thanks. Here is the final summary. I couldn't upload the html report. Test suite completed in 303.76 s (average time for test = 9.34 s, stdev = 19.96 s) failed: 32, succeeded: 519, passed: 115, skipped: 113, disabled: 0 [bigdft][t07] has run_etime 133.20 s [bigdft][t22] has run_etime 94.85 s [bigdft...

I reintalled abinit 7.6.2 with mpich3.1+intel 14. There is no any error messages showing out during make and install. But, when I run /tests/runtests.py, I got many errors related with "fldiff.pl". Follwing are some messages copied during the tests running. [v7][t06] fldiff.pl fatal error:...

I am running a test with abinit 7.6.2. With mpirun, lots of warnings appear in the log file, making it larger than 4MB. For uploading the log file, I have to deleted some of the contents. Please help. PS: abinit was make with mpich-3.1. Here are some examples of the warnings: --- !WARNING message: |...

I am trying the AbinitGUI, and getting following errors. Attached snapshot is my settings. I am using the test2.in in the AbinitGUI folder. DEB: 0 Si Succes: mkdir ./MySims. Succes: mkdir ./MySims/input. Succes: mkdir ./MySims/output. Succes: mkdir ./MySims/wholedata. Succes: mkdir ./MySims/logfiles...

I tried your recipe. It seems it is necessary to set FCFLAGS="-O1" first. Otherwise, always getting error message "catastrophic error: **Internal compiler error: internal abort** Please report this error along with the circumstances in which it occurred in a Software Problem Report. N...

Thanks.
I installed Intel® Fortran and C Composer XE 2013 for Linux, Update 3 (2013.3.163), they include Intel® Math Kernel Library(Intel® MKL) 11_0 for Linux, Update 2 (11.0.2.146).

So what does it mean "[v67mbpt][t28] failed: relative error 0.8577 > 0.5"?

Following the recipe in http://forum.abinit.org/viewtopic.php?f=3&t=2071. By set FCFLAGS="-O1" for 1st time configure and make, no errors appear. Then back to FCFLAGS="-O2", and configure and make again. Everything looks OK. enable_64bit_flags="yes" prefix="/us...

I am building abinit7.6.2, but always get "catastrophic error" when making. ../configure --with-config-file=../config-weitong.ac, This is succussful. But make gives ": catastrophic error: **Internal compiler error: internal abort** Please report this error along with the circumstances...

After make abnint-7.2.1, I tried to run some tests following the instruction. t seems ok with tests_min, tests_acc, tests_atompaw, tests_bigdft, tests_eph, tests_paw, tests_tddft . But some errors with "tests_bench " tar: paral/tmp-test*/fl*：cannot stat: no such file or directory tar: para...

Got it.
Thanks!

I am beginner with abinit. Yestoday I just finished the installation with the help from this forums. Today I continue to work on it following the installation notes from the web http://www.abinit.org/documentation/helpfiles/for-v7.2/install_notes/install.html Come to the third part: 3. How to make t...

I tried.
Yes, it does work with .

Thanks, gmatteo!

With this configure (with option "--enable-mpi"), I get the following error. $ ./configure --enable-mpi --with-mpi-prefix=/usr/lib64/openmpi/ --with-tardir=/home/weitong/.abinit/tarballs checking for gcc... /usr/lib64/openmpi//bin/mpicc checking whether the C compiler works... yes checking...

After this configure,

Make can be completed.
But configure (without --enable-mpi) results in
* MPI enabled : no
Is this OK?


Thanks.
WT