Dear All,
I just tried to perform cpmd calculations which generated lots of files such as
.cell, .con, .eig, .evp, .for, .hrs, .ncg, .nos, .pol, .pos, .spr, .the,
.vel and .out formats.
My question is which file can be used to visualize the dynamic process. Which
software can be used to
No matter how many places mention modifying QE make.inc on the internet,
touching make.inc or Makefiles are **non-standard** practice and you are
responsible and need to be capable of understanding and handling any
failures.
Instead, non-power users are expected to work with configure/cmake and
On Tue, Dec 7, 2021 at 1:49 PM kuangll via users <
users@lists.quantum-espresso.org> wrote:
>
> I check there's no file fftw3.f09 in LAXlib directory.
>
nor anywhere else: the name of the missing file is "fftw3.f03"
Where can I get this file?
>
it's part of the FFTW3 distribution, not of QE
Hi experts,
I try to compile the QE - GPU version, with version qe-7.0-rc1.
I use HPC SDK 21.9, and after successfully configuring, I modify the DFLAGS in
make.inc and use -D__FFTW3 instead of -D__FFTW.
Then error accur when compiling progress to this step:
mpif90 -fast -Mcache_align
You are using more CPUs than there are planes of charge density in the FFT
grid. Use less cpu or "-pd .true." option
hth
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
I am trying to run QE 6.8 on a supercomputer node with 128 cores ...
I use pure MPI parallelization
Run on 16 and 32 cores works OK ...
Run on 64+ cores ends with following error:
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
Can
