Frequently Asked Questions¶
What is the oldxml?¶
The old format (-D__OLDXML) has been deprecated since version 6.4.
oldxmlallows you to read the output (wavefunctions, etc) from an old XML file.
How do I know when I need oldxml?¶
For newer version QE (>6.3), the XML file name is data-file-schema.xml. In contrast, the XML file name is data-file.xml for older version QE (some with precompiler flag -D__OLDXML)
Some Intel MPI/MKL errors occur. What do I do?¶
Why can’t I read the wavefunctions? Why does it hang?¶
Some f90wrap errors occur. What do I do?¶
No module named f90wrap.__main__...
Please try install the latest f90wrap . e.g.python -m pip install --upgrade f90wrap
Signal: Segmentation fault...¶
QEpy and mpi4py should installed with same compiler. If not, try reinstall the mpi4py by:
python -m pip install mpi4py --no-cache-dir
For new version of gcc (eg. gcc=11.2) with LTO supported or under conda environment, if you met the problem when you install the QEpy:
lto1: fatal error:...
Try disable link-time-optimization by add
-fno-ltoto the variable FFLAGS and CFLAGS.
For gfortran>=10.0 sometimes still works, but will has error:
Type mismatch between actual argument...
Try to add
-fallow-argument-mismatchto the variable FFLAGS (e.g.
For some versions of the MacOS, maybe you will has error:
Illegal Instruction: 4...
Try to add
-mmacosx-version-min=10.14to the FFLAGS.
For a few versions of BLAS library, will raise error:
Segmentation fault - invalid memory reference...
This is due to the zdotc function of external libraries. More details to here. One solution is manually append the
-Dzdotc=zdotc_wrapperto DFLAGS or MANUAL_DFLAGS in make.inc of QE. You also can do it during make:make all MANUAL_DFLAGS='-Dzdotc=zdotc_wrapper'
If you met any problems like the following, please try a newer Intel compiler or GNU compiler.
[MPID_nem_tmi_pending_ssend_dequeue]: ERROR: can not find matching ssend...
The initial density totally wrong with more than one nodes.
The gcc version between 4.8-9.2 are supported by intel compiler, which upgraded until 2022.1 version. More details to here.
...error: attribute "__malloc__" does not take arguments...
If you met some problems like the following:
mca_base_component_repository_open: unable to open mca_patcher_overwrite...
Please update to latest version of OpenMPI, or fix with
patchelf(openmpi=2.1.1):#!/bin/sh prefix="/usr/lib/x86_64-linux-gnu/openmpi" for filename in $(ls $prefix/lib/openmpi/*.so); do patchelf --add-needed libmpi.so.20 $filename patchelf --set-rpath "\$ORIGIN/.." $filename done