[Pw_forum] parallelization problem 3d plotting pp.x

wanted to ask your opinions to know if there is a way to solve this and speed up the calculation. Regards, Aldo Ugolotti Master thesis student University of Milano-Bicocca ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] parallelization problem 3d plotting pp.x

The QE version is 5.1.2. I can add that the custom 3d plotting routine is working also under mpirun environment but using only 1 processor. Regards, Aldo Ugolotti Master thesis student University of Milano-Bicocca > Which version of the code? I remember a limitation to parallel execution

[Pw_forum] interactive mm_dispersion routine

gets always an error saying "unit -4 unexpected end of file". How can I solve this? Thanks in advance, Aldo Ugolotti Master's thesist Università di Milano-Bicocca ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Questions about PP generation

ainst ghost states (other than trying it for a bulk scf or dos for example) Thanks in advance, regards Aldo Ugolotti Università of Milano-Bicocca ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] optB86b-vdW pseudopotential

You also have to run, just for the first time, the command: generate_vdW_kernel_table.x that will create the database of input functionals and i guess that you have to copy the database in your local pseudopotential files directory Good luck, Aldo Ugolotti Università degli Studi di Milano

[Pw_forum] estimate of the memory required by a calculation

n has been interrupted (or, in my case, killed) because of a memory overuse. Regards, -- Aldo Ugolotti Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. ___ Pw_forum mailing list Pw_forum@pwsc

[Pw_forum] Geneartion of US PP and l channel

27;, file_wfcusgen='pp_gen_wfc_us.out', / 6 5D 3 2 9.0 0.00 2.0 2.7 6D 3 2 0.0 0.008 2.0 2.7 6S 1 0 1.0 0.00 1.4 1.6 7S 1 0 0.0 -0.088 1.4 1.6 6P 2 1 0.0 0.00 1.6 2.0 7P 2 1 0.0 0.0001 1.6 2.0 -- Aldo Ugolotti Department of Materials Science, University of Milano-Bicocca, U5, Via R. Co

[Pw_forum] QE installation with OpenMPI

e? Thanks in advance, -- Aldo Ugolotti Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] QE installation with OpenMPI

Dear Paolo and Amer, the parallelization environment is (correctly?) detected by the configuration script. I am not relying on Intel compiler, I only have gfortran for now, but I just changed the flags accordingly like FC=gfortran CC=gcc, but I still have issues. Regards, -- Aldo Ugolotti

Re: [Pw_forum] QE installation with OpenMPI

erent node, the mpirun command remains stuck. I have also tried to wait for some minutes, just in case of a very slow start, but no output at all. Regards, -- Aldo Ugolotti Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Mil

Re: [Pw_forum] QE installation with OpenMPI

... > > The log files can be found here (expiring in 48h): https://expirebox.com/download/71ceaf682dbf930ab015daed17f4407f.html -- Aldo Ugolotti Ph. D. student Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. ema

Re: [Pw_forum] QE installation with OpenMPI

: > Out of cusiosity, have you tried QE 6.0? > > On Jan 25, 2017, at 7:00 AM, Aldo Ugolotti > wrote: >>> and have you set your PATH and LD_LIBRARY_PATH correctly after installing >>> Open MPI? >> Yes, I have. PATH and LD_LIBRARY_PATH are including openMPI inst

[Pw_forum] bader population and pp.x nfile tool arge

version 5.4.0). Changing that value and compiling again should given an impossibly long (or large) calculation, do you advice any other solution or I only have the option of using PAW pseudos? Thanks in advance, -- Aldo Ugolotti PhD student, Department of Materials Science, University of Milano

Re: [Pw_forum] bader population and pp.x nfile tool arge

find any doubt about your code I will try to email you directly. Regards, -- Aldo Ugolotti Ph. D. student Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. email: a.ugolo...@campus.unimib.it

[Pw_forum] Properly instructing ./configure to locate external libraries

-lompitrace -lopen-pal -lopen-rte -loshmem" Can you help me understand what I am missing here, please? Thanks, regards -- Aldo Ugolotti Ph. D. student Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. email: a.ugolo...@campus.unimib

Re: [Pw_forum] Properly instructing ./configure to locate external libraries

g.log_1 https://file.town/download/cezxmppyvm60zev3wk1gzhmxz - make.inc_1 https://file.town/download/ygmfpkkrlhxj7n74y5sk6gwu4 - config.log_2 https://file.town/download/1uhk3oub9vmhpme2aq0nveu6h - make.inc_2 Thanks, Aldo -- Aldo Ugolotti Ph. D. student Department of Materials Science, University o

[QE-users] Fwd: projwfc.x out of memory

uster with 180 Gb di memory per node. This is not resolved if I reduce the energy window into which the dos is calculated. Is there a way to resolve the issue? Regards, -- Aldo Ugolotti PhD student Materials Science Dept. U5, Università degli Studi di Milano-Bicocca via Cozzi 55, 20125 Milano (M

Re: [QE-users] Fwd: projwfc.x out of memory

4   0.005280769    0   0   0 Ag   0.510644322   0.180926314   0.005257064    0   0   0 K_POINTS {automatic} 23 23 1  0 0 0 Best regards, -- Aldo Ugolotti PhD student Materials Science Dept. U5, Università degli Studi di Milano-Bicocca via Cozzi 55, 20125 Milano (MI) Italy e-mail: a.ugolo..

[QE-users] I-PI interface with MPI

- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was:   Process name: [[54411,1],0]   Exit code:    255 -- Has any

[QE-users] [QE users] pseudopotential hardness and transferability

- End of Bessel function test Thank you in advance, -- Aldo Ugolotti, Ph.D. Post-doc fellow Materials Science Dept. U5, Università degli Studi di Milano-Bicocca via Cozzi 55, 20125 Milano (MI) Italy e-mail: a.ugolo

Re: [QE-users] [QE users] pseudopotential hardness and transferability

I am assuming to be already accurate, given the source) but rather I am trying to understand the system-dependency of the behavior of the pseudo. However, I am mistaken, I will be glad to check those papers again and run some tests. Bests Regards, -- Aldo Ugolotti, Ph.D. Post-doc fellow

Re: [QE-users] [QE users] pseudopotential hardness and transferability

Dear Paolo, that settles at least part of my question; thanks for the clarification. Bests regards, -- Aldo Ugolotti, Ph.D. Post-doc fellow Materials Science Dept. U5, Università degli Studi di Milano-Bicocca via Cozzi 55, 20125 Milano (MI) Italy e-mail: a.ugolo...@campus.unimib.it On 02

Re: [QE-users] [QE users] pseudopotential hardness and transferability

e pseudo, which maybe was not enough to cover the electronic configuration of the patch. That's what I could not test with ld1.x Bests, -- Aldo Ugolotti, Ph.D. Post-doc fellow Materials Science Dept. U5, Università degli Studi di Milano-Bicocca via Cozzi 55, 20125 Milano