ABINIT Discussion Forums

Hi, Intel released 2019 Update 6 for the Intel MPI library on Nov 6. I tested it and it does indeed fix the problem I reported above. Abinit executables compiled with the Intel MPI library Update 6 can now be run without mpirun. Intel has not yet released an update for the full Parallel Studio XE Su...

Update: I received confirmation from Intel that this behavior is indeed a bug. They claim it will be fixed in one of the Intel MPI 2020 updates.

In addition to making the "make check" tests fail, this problem also makes abipy scripts that invoke abinit or anaddb fail since they expect to be able to invoke abinit or anaddb without using mpirun. Using "runtests.py --force-mpirun" is a simple work around for not being able t...

I discovered that there are a couple of comments on the Intel Developer Forum from others who noticed similar behavior. Starting with Intel 19, you need to execute a program with mpirun (even for np=1) if it reads or writes stdin AFTER calling MPI_Init, otherwise the program will fail, as I noted ea...

I tried upgrading to from Intel Parallel Studio XE Cluster Edition 2019 Update 1 to Intel Parallel Studio XE Cluster Edition 2019 Update 3. Now: mpiifort -V Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206 Copyright (C) 1985-2019 Intel ...

I added -traceback to FC_FLAGS_EXTRA and now get the file and linenumber where abinit is failing: ../../../src/98_main/abinit < t01.stdin > OUT-traceback forrtl: severe (24): end-of-file during read, unit 5, file /proc/26824/fd/0 Image PC Routine Line Source libifcoremt.so.5 00007F0847FAC7B6 for__io...

Hi, Thanks for the reply. My mpiifort: mpiifort -V Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.1.144 Build 20181018 Copyright (C) 1985-2018 Intel Corporation. All rights reserved. I recompiled using exactly your config.ac CC="mpiicc" CXX=&quo...

Hi Eric, Thank you for the reply. Yes, I know about runtests.py and use it all the time. My question was why running "make check" fails with the indicated error when abinit is compiled with Intel 19.0 (mpiifort), where "make check" does not fail when abinit is compiled with gnu (...

Hello, I'm building abinit 8.10.2 with Intel Parallel Studio XE 2019. The configuration (intel env variables set by psxevars.sh) is: enable_debug="no" enable_optim="yes" enable_avx_safe_mode="no" prefix="/usr/local/abinit" CC="mpiicc" CXX="mpiic...

Hello, I'm working on abinit 8.10.2 with libxc. I noted that the fallback library is libxc-3.0.0 and that the configure script tests for the libxc version being in the range 2.2 <->4.2. The tddft.org website lists libxc-3.0.1 (the last in the 3 series) as having almost a dozen bug fixes, so i downlo...

I discovered that the reason I was getting a different number of SCF cycles than the reference runs, and thus causing fldiff.pl to fail, is because I was using the Intel compiler tools (Intel Parallel Studio XE 19.0). They default to more aggressive optimization than the gnu tools, which compromises...

Hello, I'm having trouble running the abinit (8.10.2) executable after compiling with the Intel 19.0 compilers and with MPI enabled (64 bit intel). If I compile with either the gnu tools (gcc, gfortran 7.3.0) or the Intel tools (icc, ifort), and without MPI enabled, make check shows all fast tests s...

This is an old thread, but I am wondering if anyone ever developed a better version of fldiff? I am getting lots of fldiff.pl error reports when I run the tests. But when I compare the output to the REF output, the results appear to be OK and are only failing because they have a different number of ...