Re: [QE-users] Possible problems of using "memory = 'small'"

Hi Paolo, Thank you for your answer. That sounds great, since I have no reading/writing planned with my setup that should not be an issue. Kind regards, Lenz -- Lenz Fiedler, M. Sc. PhD Candidate | Matter under Extreme Conditions Tel.: +49 3581 37523 55 E-Mail: l.fied...@hzdr.de https

[QE-users] Possible problems of using "memory = 'small'"

disappeared, because the no_global_sort was now set to true. My question now is: are there any known limitations to this? Anything one should be careful about when using "memory = 'small'" or can I just use it whenever? Kind regards, Lenz Fiedler, M. Sc. PhD Candidate | Matter under Extr

Re: [QE-users] MD runs out of memory with increasing number of cores

com>: > On Wed, Jun 23, 2021 at 1:31 PM Lenz Fiedler > wrote: > > (and the increase in number of processes is most likely the reason for >> the error, if I understand you correctly?) >> > > not exactly. Too many processes may result in too much global memory > us

Re: [QE-users] MD runs out of memory with increasing number of cores

configure --enable-openmp) >>> Please also note that ecutwfc=80 Ry is a rather large cutoff for a USPP >>> (while ecutrho=320 is fine) and that running with K_POINTS Gamma instead of >>> 1 1 1 0 0 0 will be faster and take less memory. >>> >>> Paolo >&

Re: [QE-users] MD runs out of memory with increasing number of cores

note that ecutwfc=80 Ry is a rather large cutoff for a USPP > (while ecutrho=320 is fine) and that running with K_POINTS Gamma instead of > 1 1 1 0 0 0 will be faster and take less memory. > > Paolo > > On Mon, Jun 14, 2021 at 4:22 PM Lenz Fiedler > wrote: > >> Dear

[QE-users] MD runs out of memory with increasing number of cores

Dear users, I am trying to perform a MD simulation for a large cell (128 Fe atoms, gamma point) using pw.x and I get a strange scaling behavior. To test the performance I ran the same MD simulation with an increasing number of nodes (2, 4, 6, 8, etc.) using 24 cores per node. The simulation is

Re: [QE-users] pp.x calculation very slow

e, Mar 23, 2021 at 10:28 PM Lenz Fiedler > wrote: > > So if I understand you correctly, you did something like >>mpirun -np 18 pp.x -in Fe.pp.ldos.in >> on the nscf data wirh 14x14x14 and got the 560 cube files in 30 minutes? >> > > I computed only ONE cube fil

Re: [QE-users] pp.x calculation very slow

just > tried and it took half an hour on 18 processors (CPU cores, not GPUs) > > Paolo > > On Wed, Mar 17, 2021 at 5:26 PM Lenz Fiedler > wrote: > >> Dear Professor Giannozzi, >> >> Thank you so much for your answer. You are right, I did not really think >>

Re: [QE-users] pp.x calculation very slow

but simply to computational load of the problem? Kind regards Lenz Fiedler PhD Student (HZDR / CASUS) Am Di., 16. März 2021 um 16:36 Uhr schrieb Paolo Giannozzi < p.gianno...@gmail.com>: > Your supercell is small but you have a high cutoff and a large number of > k-points, which makes the

[QE-users] pp.x calculation very slow

(resent because something went wrong with the header line) Hi users, I am experiencing a problem with pp.x. I want to calculate the LDOS for a 16 Fe atom supercell using a 560 value energy grid and the 3D grid given by the DFT calculation (100x100x100 grid points). I have performed the DFT

[QE-users] (no subject)

Hi users, I am experiencing a problem with pp.x. I want to calculate the LDOS for a 16 Fe atom supercell using a 560 value energy grid and the 3D grid given by the DFT calculation (100x100x100 grid points). I have performed the DFT calculation by first doing a SCF calculation (8x8x8 k-points) and