[Pw_forum] Error in example03 (electron-phonon interaction)
Dear Paolo, Thank you very much, it is working now. On 24 July 2014 14:13, Paolo Giannozzi wrote: > It's a bug (due to a last-minute change) in a format. Depending upon > the compiler, sometimes the code prints stars and continues, sometimes > it stops. Quick fix: in ef_shift.f90, define def(3) as complex. > More here: > http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse=% > 2F=rev=rev=down=11040 > > P. > > On Thu, 2014-07-24 at 13:48 +0400, Alexander G. Kvashnin wrote: > > Dear QE users, > > > > > > I am interesting in calculations of electron-phonon interaction. Today > > I tried to make test calculations using example03 (QE-5.1). First two > > steps done succesfully, but third step when the calculation with ph.x > > executable should be made refused to work. I found the following error > > message: > > > > > > At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > Could you tell me please what does it mean? I guess that this is not > > relates with input file. Maybe something happen during the compilation > > process? > > > > > > I used Intel compilers with MKL libraries. > > > > > > Thank you in advance! > > > > > > -- > > Sincerely yours, > > > > Alexander G. Kvashnin > > > > = > > PhD Student > > Moscow Institute of Physics and > > Technology http://mipt.ru/ > > 141700, Institutsky lane 9, > > Dolgoprudny, Moscow Region, Russia > > > > > > Junior research scientist > > Technological Institute for > > Superhard > > and Novel Carbon Materials > > > > http://www.tisnum.ru/ > > 142190, Central'naya St. 7a, > > Troitsk, Moscow Region, Russia > > = > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Sincerely yours,* *Alexander G. Kvashnin * *= PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientist Technological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/320bee76/attachment.html
[Pw_forum] Error in example03 (electron-phonon interaction)
Dear QE users, I am interesting in calculations of electron-phonon interaction. Today I tried to make test calculations using example03 (QE-5.1). First two steps done succesfully, but third step when the calculation with ph.x executable should be made refused to work. I found the following error message: At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout') Fortran runtime error: Expected REAL for item 4 in formatted transfer, got INTEGER (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) ^ At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') Fortran runtime error: Expected REAL for item 4 in formatted transfer, got INTEGER (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) ^ At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') Fortran runtime error: Expected REAL for item 4 in formatted transfer, got INTEGER (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) ^ At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') Fortran runtime error: Expected REAL for item 4 in formatted transfer, got INTEGER (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) ^ Could you tell me please what does it mean? I guess that this is not relates with input file. Maybe something happen during the compilation process? I used Intel compilers with MKL libraries. Thank you in advance! -- *Sincerely yours,* *Alexander G. Kvashnin * *= PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientist Technological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140724/ad6468dc/attachment.html
[Pw_forum] Problem with PDOS of ionic crystals
Dear Giovanni, OK, now I see what you mean. Thank you again for detailed explanation! On 4 April 2014 17:04, Giovanni Cantele wrote: > it is not a matter of d orbitals, I mentioned them just as an example. > > You are not able to calculate the full PDOS if the state you're projecting > possess (even partially) a character > (s, p, d, ) which is not included in the pseudo potential. > > The band structure / eigenvalues are instead correct (at DFT level of > approximation), because they're calculated > using plane waves as basis set, not atomic orbitals! > > Giovanni > > > > On 04 Apr 2014, at 13:30, Alexander G. Kvashnin > wrote: > > Dear Giovanni, > > Thank you for your quick answer! > As I understand correctly, I am not able to calculate correct PDOS while I > have no d orbitals in the pseudo? > > *--* > *Sincerely yours,* > *Alexander G. Kvashnin * > > > *=PhD Student Moscow > Institute of Physics and Technology http://mipt.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* > *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* > > > > > > *Junior research scientistTechnological Institute for Superhard and Novel > Carbon Materialshttp://www.tisnum.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, > Central'naya St. 7a, Troitsk, Moscow Region, > Russia=====* > > > On 4 April 2014 13:18, Giovanni Cantele spin.cnr.it>wrote: > >> >> On 04 Apr 2014, at 10:43, Alexander G. Kvashnin >> wrote: >> >> Dear QE users, >> >> I tried to calculate PDOS for simple cubic NaCl structure. I performed an >> optimization vc-relax with 6x6x6 k-points, than I made scf calculations, >> nscf calculations and after that I ran projwfc to plot PDOS. >> My question is why when I plotted DOS_Na+DOS_Cl it differs from the total >> DOS for whole system, specially in conduction band? >> >> Here is my nscf file and input file for projfwc: >> >> >> calculation='nscf' >> restart_mode='restart', >> tstress = .true. >> tprnfor = .true. >> prefix='nacl', >> pseudo_dir = '.', >> outdir='.', >> nstep = 200 >> / >> >> nosym = .false., >> ibrav = 1, >> nat = 4, >> ntyp = 2, >> ecutwfc = 30, >> celldm(1) = 10.750047341391399, >> occupations = 'tetrahedra', >> / >> >> conv_thr = 1.0d-8 >> mixing_beta = 0.7 >> electron_maxstep = 300 >> / >> ATOMIC_SPECIES >> Na22.9897Na.pbe-sp-van_ak.UPF >> Cl35.4527Cl.pbe-n-van.UPF >> ATOMIC_POSITIONS crystal >> Na -0.5 -0.5 0.0 >> Na -0.5 0.0 -0.5 >> Cl -0.5 0.0 0.0 >> Cl -0.5 -0.5 -0.5 >> Cl 0.0 -0.5 0.0 >> Cl 0.00000 0.0 -0.5 >> Na 0.0 0.0 0.0 >> Na 0.0 -0.5 -0.5 >> K_POINTS automatic >> 6 6 6 0 0 0 >> >> >> outdir='./' >> prefix='nacl' >> ngauss=1, degauss=0.02 >> DeltaE=0.05 >> Emin=-15.0, Emax=15.0, >> filpdos='nacl.k' >> / >> >> >> Any suggestion are welcome! >> Thank you in advance! >> *--* >> *Sincerely yours,* >> *Alexander G. Kvashnin * >> >> >> *=PhD Student Moscow >> Institute of Physics and Technology http://mipt.ru/ >> <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* >> *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* >> >> >> >> >> >> *Junior research scientistTechnological Institute for Superhard and Novel >> Carbon Materialshttp://www.tisnum.ru/ >> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> >> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, >> Central'naya St. 7a, Troitsk, Moscow Region, >> Russia=* >> >>
[Pw_forum] Problem with PDOS of ionic crystals
Dear Giovanni, Thank you for your quick answer! As I understand correctly, I am not able to calculate correct PDOS while I have no d orbitals in the pseudo? *--* *Sincerely yours,* *Alexander G. Kvashnin * *=PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* On 4 April 2014 13:18, Giovanni Cantele wrote: > > On 04 Apr 2014, at 10:43, Alexander G. Kvashnin > wrote: > > Dear QE users, > > I tried to calculate PDOS for simple cubic NaCl structure. I performed an > optimization vc-relax with 6x6x6 k-points, than I made scf calculations, > nscf calculations and after that I ran projwfc to plot PDOS. > My question is why when I plotted DOS_Na+DOS_Cl it differs from the total > DOS for whole system, specially in conduction band? > > Here is my nscf file and input file for projfwc: > > > calculation='nscf' > restart_mode='restart', > tstress = .true. > tprnfor = .true. > prefix='nacl', > pseudo_dir = '.', > outdir='.', > nstep = 200 > / > > nosym = .false., > ibrav = 1, > nat = 4, > ntyp = 2, > ecutwfc = 30, > celldm(1) = 10.750047341391399, > occupations = 'tetrahedra', > / > > conv_thr = 1.0d-8 > mixing_beta = 0.7 > electron_maxstep = 300 > / > ATOMIC_SPECIES > Na22.9897Na.pbe-sp-van_ak.UPF > Cl35.4527Cl.pbe-n-van.UPF > ATOMIC_POSITIONS crystal > Na -0.5 -0.5 0.0 > Na -0.5 0.0 -0.5 > Cl -0.5 0.0 0.0 > Cl -0.5 -0.5 -0.5 > Cl 0.0 -0.5 0.0 > Cl 0.0 0.0 -0.5 > Na 0.0 0.0 0.0 > Na 0.0 -0.5 -0.5 > K_POINTS automatic > 6 6 6 0 0 0 > > > outdir='./' > prefix='nacl' > ngauss=1, degauss=0.02 > DeltaE=0.05 > Emin=-15.0, Emax=15.0, > filpdos='nacl.k' > / > > > Any suggestion are welcome! > Thank you in advance! > *--* > *Sincerely yours,* > *Alexander G. Kvashnin * > > > *=PhD Student Moscow > Institute of Physics and Technology http://mipt.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* > *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* > > > > > > *Junior research scientistTechnological Institute for Superhard and Novel > Carbon Materialshttp://www.tisnum.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, > Central'naya St. 7a, Troitsk, Moscow Region, > Russia=* > > > > > Dear Alexander, > > inside the pdos output file you should find, for EACH eigenvalue at EACH > k-point the decomposition of > the wave function, together with the sum of the square modulus of the > expansion coefficients. > > What you should notice is that, while for occupied states |psi|^2 = 1.000, > the coefficient square moduli do > not sum up to 1, as you move to high energy unoccupied states. > > Should the basis set used for the projection be orthogonal and complete, > that should not occur. However, > the code, as far as I remember, is only able to project onto the atomic > orbitals included in the pseudo potentials. > > Therefore, while the bands, even though unoccupied, are correctly (at DFT > level!) computed, the projection onto > the atomic orbitals might not be enough because would require atomic > orbitals (e.g. d states) not included > in the pseudo. The result is that the sum of the partial dos is LESS than > the (correct) total DOS. > > Giovanni > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II"
[Pw_forum] Problem with PDOS of ionic crystals
I am sorry, I forgot to attached my calculated DOS. Here I attached a picture with my obtained DOS, where you can see that there is no contributions from both Na and Cl to the conduction band region. * --* *Sincerely yours,* *Alexander G. Kvashnin * *=PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* On 4 April 2014 12:43, Alexander G. Kvashnin wrote: > Dear QE users, > > I tried to calculate PDOS for simple cubic NaCl structure. I performed an > optimization vc-relax with 6x6x6 k-points, than I made scf calculations, > nscf calculations and after that I ran projwfc to plot PDOS. > My question is why when I plotted DOS_Na+DOS_Cl it differs from the total > DOS for whole system, specially in conduction band? > > Here is my nscf file and input file for projfwc: > > > calculation='nscf' > restart_mode='restart', > tstress = .true. > tprnfor = .true. > prefix='nacl', > pseudo_dir = '.', > outdir='.', > nstep = 200 > / > > nosym = .false., > ibrav = 1, > nat = 4, > ntyp = 2, > ecutwfc = 30, > celldm(1) = 10.750047341391399, > occupations = 'tetrahedra', > / > > conv_thr = 1.0d-8 > mixing_beta = 0.7 > electron_maxstep = 300 > / > ATOMIC_SPECIES > Na22.9897Na.pbe-sp-van_ak.UPF > Cl35.4527Cl.pbe-n-van.UPF > ATOMIC_POSITIONS crystal > Na -0.5 -0.5 0.0 > Na -0.5 0.0 -0.5 > Cl -0.5 0.0 0.0 > Cl -0.5 -0.5 -0.5 > Cl 0.0 -0.5 0.0 > Cl 0.0 0.0 -0.5 > Na 0.0 0.0 0.0 > Na 0.0 -0.5 -0.5 > K_POINTS automatic > 6 6 6 0 0 0 > > > outdir='./' > prefix='nacl' > ngauss=1, degauss=0.02 > DeltaE=0.05 > Emin=-15.0, Emax=15.0, > filpdos='nacl.k' > / > > > Any suggestion are welcome! > Thank you in advance! > > * --* > > *Sincerely yours,* > *Alexander G. Kvashnin * > > > *=PhD Student Moscow > Institute of Physics and Technology http://mipt.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* > *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* > > > > > > *Junior research scientistTechnological Institute for Superhard and Novel > Carbon Materialshttp://www.tisnum.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, > Central'naya St. 7a, Troitsk, Moscow Region, > Russia=* > > > > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/6447eb34/attachment.html -- next part -- A non-text attachment was scrubbed... Name: PDOS_NaCl.jpg Type: image/jpeg Size: 23636 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140404/6447eb34/attachment.jpg
[Pw_forum] Problem with PDOS of ionic crystals
Dear QE users, I tried to calculate PDOS for simple cubic NaCl structure. I performed an optimization vc-relax with 6x6x6 k-points, than I made scf calculations, nscf calculations and after that I ran projwfc to plot PDOS. My question is why when I plotted DOS_Na+DOS_Cl it differs from the total DOS for whole system, specially in conduction band? Here is my nscf file and input file for projfwc: calculation='nscf' restart_mode='restart', tstress = .true. tprnfor = .true. prefix='nacl', pseudo_dir = '.', outdir='.', nstep = 200 / nosym = .false., ibrav = 1, nat = 4, ntyp = 2, ecutwfc = 30, celldm(1) = 10.750047341391399, occupations = 'tetrahedra', / conv_thr = 1.0d-8 mixing_beta = 0.7 electron_maxstep = 300 / ATOMIC_SPECIES Na22.9897Na.pbe-sp-van_ak.UPF Cl35.4527Cl.pbe-n-van.UPF ATOMIC_POSITIONS crystal Na -0.5 -0.5 0.0 Na -0.5 0.0 -0.5 Cl -0.5 0.0 0.0 Cl -0.5 -0.5 -0.5 Cl 0.0 -0.5 0.0 Cl 0.0 0.0 -0.5 Na 0.0 0.0 0.0 Na 0.0 -0.5 -0.5 K_POINTS automatic 6 6 6 0 0 0 outdir='./' prefix='nacl' ngauss=1, degauss=0.02 DeltaE=0.05 Emin=-15.0, Emax=15.0, filpdos='nacl.k' / Any suggestion are welcome! Thank you in advance! *--* *Sincerely yours,* *Alexander G. Kvashnin * *=PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/97a9061a/attachment.html
[Pw_forum] On the run of GPU version of QE
Dear Filippo, I ran test job for vc-relax of NaCl crystal both on CPU only and GPU. I found that wall time of the CPU job is (29 minutes) which less than time given me by GPU job (49 minutes). I used the same command line for start as I wrote in previous email. Could you please explain for what size of the system or for what kind of jobs should I get an advantage with GPU rather than CPU? Thank you! *--* *Sincerely yours,* *Alexander G. Kvashnin * *=PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* On 26 March 2014 19:13, Filippo Spiga wrote: > > On Mar 26, 2014, at 12:33 AM, Alexander G. Kvashnin > wrote: > > mpirun -np 2 /qe-dir/bin/pw-gpu.x -in input > output > > > > And it will start with 2 MPI process and get 2 GPUs on my host. Is it > correct? > > Yes. But if 2 MPI processes are enough to run the calculation I suggest to > run the code in serial. The GPU acceleration will be probably faster. > > F > > -- > Mr. Filippo SPIGA, M.Sc. > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > * > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140328/e41e7d8e/attachment.html
[Pw_forum] On the run of GPU version of QE
Dear Filippo, Thank you for your quick response. I recompiled it without magma, that error disappeared and now it works. But I have another question. I tried to test the perfomance of QE-GPU compared with QE without GPU acceleration. If I understand correctly, my command for run should looks like the following mpirun -np 2 /qe-dir/bin/pw-gpu.x -in input > output And it will start with 2 MPI process and get 2 GPUs on my host. Is it correct? Thanks! *--* *Sincerely yours,* *Alexander G. Kvashnin * *= PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientist Technological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* On 26 March 2014 00:41, Filippo Spiga wrote: > Dear Alexander, > > On Mar 25, 2014, at 5:29 AM, Alexander G. Kvashnin > wrote: > > Dear QE users and developers, > > > > Recently I compiled QE-GPU on my system with GPU NVidia Tesla K20Xm. > > I have CUDA ver. 5.5. > > Intel MPI 4.1.3.048 > > Intel Compiler 14.0 > > > > I compiled GPU-QE using the instruction on the website. I downloaded > espresso-5.0.2, than downloaded QE-GPU-14.01.0 with patch file. After the > patching I type a configuration command: > > > > ./configure > > LAPACK_LIBS=/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_lapack95_lp64.a > --enable-openmp --enable-parallel --enable-cuda --with-gpu-arch=30 > --with-cuda-dir=/opt/cuda/5.5 --enable-phigemm --enable-magma > > "--with-phigemm" and "--with-magma" are the correct. i will add a check > that, if someone spell those wrong, the configure step will halt > completely. I am going to check the website and the README too to verify > there is consistency in the instructions. > > I do suggest to do _not_ specify any BLAS/LAPACK/SCALAPACK variable in the > configure line but edit the make.sys after! > > > > > After successful configuration I compile pw-gpu.x and everything was > fine. Then I tried to test the performance of this system compared with > common HPC. > > But I have troubles. As I understand commonly 1 process goes to 1GPU, so > I need to run 2 MPI processes on my host with 2 GPUs. If I am wrong, > please, tell me where? After the start I have the error message: > > > > > > task # 0 > > from cdiaghg : error #61 > > diagonalization (ZHEGV*) failed > > > > Probably because MAGMA is used (there should be a message on top of the > output). Next version will print a lot of information on top of the file so > it is possible to understand how the application has been compiled and what > features are active. > > Can you try recompiling using "--without-magma"? > > Thanks > F > > -- > Mr. Filippo SPIGA, M.Sc. > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > * > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140326/16b6007b/attachment.html
[Pw_forum] On the run of GPU version of QE
Dear QE users and developers, Recently I compiled QE-GPU on my system with GPU NVidia Tesla K20Xm. I have CUDA ver. 5.5. Intel MPI 4.1.3.048 Intel Compiler 14.0 I compiled GPU-QE using the instruction on the website. I downloaded espresso-5.0.2, than downloaded QE-GPU-14.01.0 with patch file. After the patching I type a configuration command: ./configure LAPACK_LIBS=/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_lapack95_lp64.a --enable-openmp --enable-parallel --enable-cuda --with-gpu-arch=30 --with-cuda-dir=/opt/cuda/5.5 --enable-phigemm --enable-magma After successful configuration I compile pw-gpu.x and everything was fine. Then I tried to test the performance of this system compared with common HPC. But I have troubles. As I understand commonly 1 process goes to 1GPU, so I need to run 2 MPI processes on my host with 2 GPUs. If I am wrong, please, tell me where? After the start I have the error message: task # 0 from cdiaghg : error #61 diagonalization (ZHEGV*) failed And it does no matter what file I ran. I double checked all the files I run. In any case I had the same error. Moreover when I ran the same file using QE without GPU I had successful running. Would you be so kind to tell me where I did the mistake? And what should I do to achieve successful running? The output of ldd command for pw-gpu.x is shown below: linux-vdso.so.1 => (0x71dbb000) libmkl_scalapack_lp64.so => /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x7f549bc79000) libmkl_blacs_intelmpi_lp64.so => /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x7f549ba3d000) libmkl_gf_lp64.so => /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_gf_lp64.so (0x7f549b2f7000) libmkl_gnu_thread.so => /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_gnu_thread.so (0x7f549a811000) libmkl_core.so => /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_core.so (0x7f5499133000) libcudart.so.5.5 => /opt/cuda/5.5/lib64/libcudart.so.5.5 (0x7f5498ee6000) libcublas.so.5.5 => /opt/cuda/5.5/lib64/libcublas.so.5.5 (0x7f5495a2e000) libcufft.so.5.5 => /opt/cuda/5.5/lib64/libcufft.so.5.5 (0x7f5490f0d000) libmpigf.so.4 => /opt/intel//impi/ 4.1.3.048/intel64/lib/libmpigf.so.4 (0x7f5490cdd000) libmpi_dbg_mt.so.4 => /opt/intel//impi/ 4.1.3.048/intel64/lib/libmpi_dbg_mt.so.4 (0x7f549044c000) libdl.so.2 => /lib64/libdl.so.2 (0x003c8d80) librt.so.1 => /lib64/librt.so.1 (0x003c8e80) libpthread.so.0 => /lib64/libpthread.so.0 (0x003c8e00) libgfortran.so.3 => /usr/lib64/libgfortran.so.3 (0x7f549013c000) libm.so.6 => /lib64/libm.so.6 (0x003c8dc0) libgomp.so.1 => /usr/lib64/libgomp.so.1 (0x003c8fa0) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x003c9100) libc.so.6 => /lib64/libc.so.6 (0x003c8d40) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x003c9400) /lib64/ld-linux-x86-64.so.2 (0x003c8d00) Thank you in advance! *--* *Sincerely yours,* *Alexander G. Kvashnin * *=PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140325/ca2fb0a9/attachment.html
[Pw_forum] Question about work function
Dear espresso users!
I'll try to calculate work function under the finite electric field using
tefield flag.
But I didn't obtain any differences with the case without electric field, I
didn't notice any inluence of sawlike potential.
I attached my input file. Could anybody told me, what's wrong?
calculation = "scf",
pseudo_dir = "./",
outdir = "./",
restart_mode = "from_scratch",
prefix = "ex1",
tefield = .true.
dipfield = .true.
/
ibrav = 0,
nat = 9,
ntyp= 2,
ecutwfc = 30.D0,
occupations = "smearing",
smearing= "m-v",
degauss = 0.05D0,
nr3 = 144,
edir = 2,
eamp = 0.002 ,
emaxpos = 0.9,
eopreg = 0.2,
/
conv_thr= 1.D-10,
mixing_beta = 0.7D0,
/
ion_dynamics='bfgs',
pot_extrapolation = "first_order",
/
cell_dynamics = 'bfgs' ,
cell_factor = 1.6,
press = 0 ,
!cell_dofree = 'xyz',
/
ATOMIC_SPECIES
H 1.0079 H.pz-vbc.UPF
C 12.0107 C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
C -0.009799755 3.916644416 -0.001504366
***
***
H0.0 0.0 0.0
CELL_PARAMETERS
4.669187146 0 0
0 16.10277883 0
0 0 18.90359168
K_POINTS {automatic}
10 1 1 0 0 0
Thank you!
--
Sincerely yours
*Alexander G. Kvashnin*
Second year of master degree study
Moscow Institute of Physics and Technology http://mipt.ru/
141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia
Junior research scientist
Technological Institute for Superhard
and Novel Carbon Materials
http://www.ntcstm.troitsk.ru/
142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/2004/0fa38763/attachment.htm
[Pw_forum] problem in vc-relax
I compiled it with gfortran, and also did it with g95, but I also have this error On 4 October 2011 23:18, Paolo Giannozzi wrote: > > On Oct 4, 2011, at 23:03 , Alexander G. Kvashnin wrote: > > > Yes, I check that, it works > > it is the same as your case (H atom with local pseudopotential). > Are you by any chance compiling with g95? > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely yours *Alexander G. Kvashnin* Second year of master degree study Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111005/47f03a18/attachment.htm
[Pw_forum] problem in vc-relax
Yes, I check that, it works On 4 October 2011 13:27, Paolo Giannozzi wrote: > > On Oct 4, 2011, at 22:23 , Alexander G. Kvashnin wrote: > > > I'm using QE 4.2.1. > > 4.1.3 and 4.3 also didn't work > > go into tests/ and run "./check-pw.x.j lattice-ibrav*in". > Does it work? > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely yours *Alexander G. Kvashnin* Second year of master degree study Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111004/ede7dfcb/attachment-0001.htm
[Pw_forum] problem in vc-relax
I'm using QE 4.2.1. 4.1.3 and 4.3 also didn't work On 4 October 2011 13:21, Paolo Giannozzi wrote: > > On Oct 4, 2011, at 21:34 , Alexander G. Kvashnin wrote: > > > from calbec : error # 1 > > size mismatch > > > Has anyone known what's problem? input file attached. > > it works for me. What version of QE are you using? > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely yours *Alexander G. Kvashnin* Second year of master degree study Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111004/86afdf8b/attachment.htm
[Pw_forum] problem in vc-relax
Dear QE users, I have some trouble with obtaining energy of atomic hydrogen using LDA pseudopotentials. When I ran my calculations I have the following error: from calbec : error # 1 size mismatch But when I try to use GGA pseudos I haven't got this error, and calculation done successfully Has anyone known what's problem? input file attached. Thanks for any advice -- Sincerely yours *Alexander G. Kvashnin* Second year of master degree study Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111004/a641cd36/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: input_H.opt Type: application/octet-stream Size: 890 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111004/a641cd36/attachment.obj
[Pw_forum] The question about difference between diamond and graphite
Dear PWSCF community In my study I got a problem which I can't solve by myself, unfortunately. I hope you can give me some tips where I made a mistake. I have to to investigate the energy difference between graphite and diamond, but I can't get trusted result.First of all, I used LDA PP (PZ), I tested it by subsequently increasing of energy cutoff (from 30 Ry to 120 Ry) as well as increasing of k-points mesh (4x4x1 for graphite, 4x4x4 for diamond; 6x6x2 for graphite, 6x6x6 for diamond; 8x8x3 for graphite, 8x8x8 for diamond; 10x10x4 for graphite, 10x10x10 for diamond). I got the difference between energies of diamond and graphite and tried to understand it trend (please, see attached figure). As you can see from the figure difference between energy diamond and graphite is almost zero so I can't say with confidence what structure is more favorable. This result different from other theoretical and experimental studies, therefore it seems that I did something wrong... My result: ~ 0.001?0.001 eV/atom ___ | Energy difference (eV/atom) | Method | Reference | |0.03|Experiment | PRB29_6996 | |0.01| LDA-PP| PRB29_6996 | |0.04| LDA-PP| PRB54_14994| --- Input files for diamond and graphite are attached to the letter. -- Sincerely yours *Alexander G. Kvashnin* First year of master degree study Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110506/a1b4ce06/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: input_diamond.opt Type: application/octet-stream Size: 1047 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110506/a1b4ce06/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: input_graphite.opt Type: application/octet-stream Size: 1113 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110506/a1b4ce06/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: Energy_difference.GIF Type: image/gif Size: 10172 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110506/a1b4ce06/attachment.gif
[Pw_forum] How to restart ph.x calculation?
I check it, it works. Thank you! On 10 April 2011 21:06, Sanjeev Gupta wrote: > it works fine. > best regards > sanjeev > > On Sun, Apr 10, 2011 at 9:31 PM, Eyvaz Isaev wrote: > >> Dear Alexandr, >> >> Use start_q and last_q keywords in ph.in file. start_q is the point for >> which calculations were interrupted. last_q - a point to be calculated. >> >> There are also start_irr and last_irr (irr - irreducible representation) >> keywords to continue calculations for the interrupted q-points. But I >> never used these keywords and not sure they >> will work if temporary files are lost. >> >> Please see /Doc/INPUT_PH.txt file. >> >> Bests, >> Eyvaz. >> >> --- >> Prof. Eyvaz Isaev, >> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, >> Sweden >> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >> Russia, >> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com >> >> >> -- >> *From:* Alexander G. Kvashnin >> *To:* PWSCF Forum >> *Sent:* Sun, April 10, 2011 5:32:57 PM >> *Subject:* [Pw_forum] How to restart ph.x calculation? >> >> Dear QE users, >> >> I have a little question about calculation of dynamical matrices using >> ph.x code. >> Calculations of dynamical matrices take much machine time, and not always >> I have enough machine time to complete calculations, and my calculation >> interrupted. >> How can I restart my job with the interrupted step? >> >> >> Thank you! >> >> -- >> Sincerely yours >> *Alexander G. Kvashnin* >> >> >> Student >> Moscow Institute of Physics and Technology http://mipt.ru/ >> 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia >> >> Junior research scientist >> Technological Institute for Superhard >> and Novel Carbon Materials >> http://www.ntcstm.troitsk.ru/ >> 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > *Dr. Sanjeev Kumar Gupta* > *Post Doctoral Fellow, > (Ministry of New and Renewable Energy) > Department of Physics, > Bhavnagar University, Bhavnagar-364 022 > Gujarat, India* > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Sincerely yours *Alexander G. Kvashnin* Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110410/0de2da6e/attachment-0001.htm
[Pw_forum] How to restart ph.x calculation?
Dear QE users, I have a little question about calculation of dynamical matrices using ph.x code. Calculations of dynamical matrices take much machine time, and not always I have enough machine time to complete calculations, and my calculation interrupted. How can I restart my job with the interrupted step? Thank you! -- Sincerely yours *Alexander G. Kvashnin* Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110410/b0c817a8/attachment.htm
[Pw_forum] Error in running bands.x
I'm sorry for my question. Please if you can, don't spread it on pw_forum. Thank you. Sorry... On 18 March 2011 20:08, Alexander G. Kvashnin wrote: > Hello QE user, > > While I running my file for band structure calculation in out file I saw > the error message : > > %%% > from do_bands : error # 1 > reading inputpp namelist > %%% > > What does the problem with my input file? > I write input file below > > > prefix='carbon', > outdir='./', > filband='carbon.band', > lsym=.true., > / > > Thank you! > > -- > Sincerely yours > Alexander G. Kvashnin > > > Student > Moscow Institute of Physics and Technology http://mipt.ru/ > 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia > > Junior research scientist > Technological Institute for Superhard > and Novel Carbon Materials > http://www.ntcstm.troitsk.ru/ > 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia > ==== > > -- Sincerely yours Alexander G. Kvashnin Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110318/41ab8c0d/attachment.htm
[Pw_forum] Error in running bands.x
Hello QE user, While I running my file for band structure calculation in out file I saw the error message : %%% from do_bands : error # 1 reading inputpp namelist %%% What does the problem with my input file? I write input file below prefix='carbon', outdir='./', filband='carbon.band', lsym=.true., / Thank you! -- Sincerely yours Alexander G. Kvashnin Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110318/3343919b/attachment.htm
[Pw_forum] smearing
Dear all,
When I used occupations='tetrahedra' in my scf calculation, everything was
OK. And in another scf calculation I had the same error.
I don't understand, why this error appear in one case and disappear in
another.
Can you explain me this situation, please?
Thanks.
2011/3/15 ?? ?
> Dear Peiman,
>
> yes, you can. In order to do so, one has to comment the following (two)
> lines in PW/input.f90:
>
> IF( calculation /= 'nscf' ) CALL errore( 'iosys', &
> 'tetrahedra should be used only for calculation of DOS', 1 )
>
> and recompile the code again.
> Mind, that 'tetrahedra' has to be used for DOS or SCF only, forces and
> stresses are
> not reliable it this case (they are not variational).
>
> Best regards,
> Maxim.
>
> 2011/3/15 peyman amiri
>
>>
>> Dear all users
>> Can i use " occupations='tetrahedra' "
>> in my scf input file? i use this option and encounter with the message
>> below:
>>
>> { from iosys : error # 1
>> tetrahedra should be used only for calculation of DOS}
>> What is wrong?
>> Thanks in advance
>> ==
>> Peiman Amiri
>> Computational Condensed Matter Research Lab
>> Physics Department, Isfahan University of Technology, Iran
>>
>> Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746
>> --
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> Best regards, Max Popov
> Ph.D. student
> Materials center Leoben (MCL), Leoben, Austria.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Sincerely yours
Alexander G. Kvashnin
Student
Moscow Institute of Physics and Technology http://mipt.ru/
141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia
Junior research scientist
Technological Institute for Superhard
and Novel Carbon Materials
http://www.ntcstm.troitsk.ru/
142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110315/be781ac8/attachment.htm
[Pw_forum] НА: Re: problem in MPI running of QE (16 processors)
OK, I'll try to contact with my administrator again and solve this problem about machine. Thank you! On 8 March 2011 12:14, Paolo Giannozzi wrote: > Alexander G. Kvashnin wrote: > > > Previously I used also 16 nodes, when I calculate with ABINIT and there > > is no problem for its running. > > I don't know why you cannot run QE in parallel, but I know for sure > that it is not a QE problem: it is either a problem of your machine, > or QE wasn't properly compiled for parallel execution. > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely yours Alexander G. Kvashnin Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110308/fdfcd781/attachment.htm
[Pw_forum] НА: Re: problem in MPI running of QE (16 processors)
Previously I used also 16 nodes, when I calculate with ABINIT and there is no problem for its running. I asked my administrator about it, he said that anything alright with policy. On 8 March 2011 07:48, Huiqun Zhou wrote: > Alexander, > > According to your reply to my message, you actually applied 64 CPU cores > (16 nodes, 4 cores per node), this should have no problem unless the policy > of using your cluster prohibited it. Once upon a time, we had such a policy > on our cluster: an job occupies at most 32 CPU cores, otherwise put it into > sequential queue. > > Maybe, you should ask your administrator whether there is such a policy ... > > zhou huiqun > @earth sciences, nanjing university, china > > > ----- Original Message - > *From:* Alexander G. Kvashnin > *To:* PWSCF Forum > *Sent:* Tuesday, March 08, 2011 12:24 AM > *Subject:* Re: [Pw_forum] ??: Re: problem in MPI running of QE (16 > processors) > > Dear all > > I tried to use full paths, but it didn't give positive results. It wrote an > error message > > application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 > > > On 7 March 2011 10:30, Alexander Kvashnin wrote: > >> Thanks, I tried to use "<" instead of "-in" it also didn't work. >> OK,I will try to use full paths for input and output, and answer about >> result. >> >> - ? - >> ??: Omololu Akin-Ojo >> ??: 7 ? 2011 ?. 9:56 >> : PWSCF Forum >> : Re: [Pw_forum] ??: Re: problem in MPI running of QE (16 processors) >> >> Try to see if specifying the full paths help. >> E.g., try something like: >> >> mpiexec /home/MyDir/bin/pw.x -in /scratch/MyDir/graph.inp > >> /scratch/MyDir/graph.out >> >> (where /home/MyDir/bin is the full path to your pw.x and >> /scratch/MyDir/graph.inp is the full path to your output ) >> >> ( I see you use "-in" instead of "<" to indicate the input. I don't >> know too much but _perhaps_ you could also _try_ using "<" instead of >> "-in") . >> >> o. >> >> On Mon, Mar 7, 2011 at 7:31 AM, Alexander Kvashnin >> wrote: >> > Yes, I wrote >> > >> > #PBS -l nodes=16:ppn=4 >> > >> > And in userguide of MIPT-60 wrote,that mpiexec must choose number of >> > processors automatically, that's why I didn't write anything else >> > >> > >> > >> > : Huiqun Zhou >> > : 7 ?? 2011 ??. 7:52 >> > : PWSCF Forum >> > : Re: [Pw_forum] problem in MPI running of QE (16 processors) >> > >> > How did you apply number of node, procs per node in your job >> > script? >> > >> > #PBS -l nodes=?:ppn=? >> > >> > zhou huiqun >> > @earth sciences, nanjing university, china >> > >> > >> > - Original Message - >> > From: Alexander G. Kvashnin >> > To: PWSCF Forum >> > Sent: Saturday, March 05, 2011 2:53 AM >> > Subject: Re: [Pw_forum] problem in MPI running of QE (16 processors) >> > I create PBS task on supercomputer MIPT-60 where I write >> > >> > mpiexec ../../espresso-4.2.1/bin/pw.x -in graph.inp > output.opt >> > all other >> >> [??? ?? ? ? ?] >> > > > > -- > Sincerely yours > Alexander G. Kvashnin > > > Student > Moscow Institute of Physics and Technology http://mipt.ru/ > 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia > > Junior research scientist > Technological Institute for Superhard > and Novel Carbon Materials > http://www.ntcstm.troitsk.ru/ > 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia > > > -- > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Sincerely yours Alexander G. Kvashnin Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110308/de79756e/attachment.htm
[Pw_forum] НА: Re: problem in MPI running of QE (16 processors)
Dear all I tried to use full paths, but it didn't give positive results. It wrote an error message application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 On 7 March 2011 10:30, Alexander Kvashnin wrote: > Thanks, I tried to use "<" instead of "-in" it also didn't work. > OK,I will try to use full paths for input and output, and answer about > result. > > - ? - > ??: Omololu Akin-Ojo > ??: 7 ? 2011 ?. 9:56 > : PWSCF Forum > : Re: [Pw_forum] ??: Re: problem in MPI running of QE (16 processors) > > Try to see if specifying the full paths help. > E.g., try something like: > > mpiexec /home/MyDir/bin/pw.x -in /scratch/MyDir/graph.inp > > /scratch/MyDir/graph.out > > (where /home/MyDir/bin is the full path to your pw.x and > /scratch/MyDir/graph.inp is the full path to your output ) > > ( I see you use "-in" instead of "<" to indicate the input. I don't > know too much but _perhaps_ you could also _try_ using "<" instead of > "-in") . > > o. > > On Mon, Mar 7, 2011 at 7:31 AM, Alexander Kvashnin > wrote: > > Yes, I wrote > > > > #PBS -l nodes=16:ppn=4 > > > > And in userguide of MIPT-60 wrote,that mpiexec must choose number of > > processors automatically, that's why I didn't write anything else > > > > > > > > : Huiqun Zhou > > : 7 ?? 2011 ??. 7:52 > > : PWSCF Forum > > : Re: [Pw_forum] problem in MPI running of QE (16 processors) > > > > How did you apply number of node, procs per node in your job > > script? > > > > #PBS -l nodes=?:ppn=? > > > > zhou huiqun > > @earth sciences, nanjing university, china > > > > > > - Original Message - > > From: Alexander G. Kvashnin > > To: PWSCF Forum > > Sent: Saturday, March 05, 2011 2:53 AM > > Subject: Re: [Pw_forum] problem in MPI running of QE (16 processors) > > I create PBS task on supercomputer MIPT-60 where I write > > > > mpiexec ../../espresso-4.2.1/bin/pw.x -in graph.inp > output.opt > > all other > > [??? ?? ? ? ?] > -- Sincerely yours Alexander G. Kvashnin Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110307/6fa9ea8b/attachment-0001.htm
[Pw_forum] problem in MPI running of QE (16 processors)
I create PBS task on supercomputer MIPT-60 where I write mpiexec ../../espresso-4.2.1/bin/pw.x -in graph.inp > output.opt all other types of this line such as mpiexec -np 16 ../../espresso-4.2.1/bin/pw.x -in graph.inp > output.opt doesn't work. Maybe this number of processor too small for parallel calculation to QE? On 4 March 2011 21:37, Eyvaz Isaev wrote: > Dear Alexander, > > How do you run a job? You should launch a command like (some parameters are > omitted) > mpirun -np 16 -maxtime 30 ./pw.x < scf.in >scf.out > > The easiest way to be added to the forum list is subscribing to this > forum. Please visit > http://www.pwscf.org/contacts.php > > Please also provide your affiliation. > > Best regards, > Eyvaz. > --- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > -- > *From:* Alexander G. Kvashnin > *To:* pw_forum at pwscf.org > *Sent:* Fri, March 4, 2011 9:07:46 PM > *Subject:* [Pw_forum] problem in MPI running of QE (16 processors) > > Hello, > > I have some problem when I ran parallel version of QE (16 procs), I saw > next line in output file > > Parallel version (MPI), running on 1 processors > > And it works using only 1 processor, but there is MPI version. > Help me please in my problem > Thank you! > -- > Sincerely yours > Alexander G. Kvashnin > > > > _______ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Sincerely yours Alexander G. Kvashnin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110304/f278f9dd/attachment.htm
[Pw_forum] problem in MPI running of QE (16 processors)
Hello, I have some problem when I ran parallel version of QE (16 procs), I saw next line in output file Parallel version (MPI), running on 1 processors And it works using only 1 processor, but there is MPI version. Help me please in my problem Thank you! -- Sincerely yours Alexander G. Kvashnin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110304/8a1e429e/attachment.htm
[Pw_forum] Adding an email
Add my email to this mailing list, please -- Sincerely yours Alexander G. Kvashnin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110304/2980f7ed/attachment.htm
