[Pw_forum] GIPAW: error in output

2011-10-25 Thread Davide Ceresoli
Dear Carlo, if I must guess, 90% that it is a problem of the gfortran compiler. I recognize that the situation of fortran compilers and of the floating-point behavior of CPUs is very annoying. I'm using the Intel compiler with MKL and FFTW3 and I've run most calculations of x86_64 CPUs. If I

[Pw_forum] Binding energy of Cu@CNT

2011-10-25 Thread Stefano Baroni
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[Pw_forum] Binding energy of Cu@CNT

2011-10-25 Thread Nguyen Doan Sau
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[Pw_forum] Binding energy of Cu@CNT

2011-10-25 Thread chengyu yang
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[Pw_forum] GIPAW: error in output

2011-10-25 Thread Carlo Nervi
Hello, I tried to compile using the GOTO2 BLAS libs, but I got the same error in gipaw. So I tried to compile all with gfortran 4.4.5, but again I got the same NaN message, with again the following: Computing the magnetic susceptibility isolve=0ethr=0.1000E-13 k-point #1

[Pw_forum] GIPAW: error in output

2011-10-25 Thread Lorenzo Paulatto
You could try to compile using this option (all together, without spaces): -ffpe-trap=invalid,zero,overflow,underflow,denormal to force the code to crash at the first appearance of NaN, this could help track down the source of the problem. On Tue, 25 Oct 2011 18:18:58 +0200, Carlo Nervi

[Pw_forum] GIPAW: error in output

2011-10-25 Thread Carlo Nervi
Il 25/10/2011 18.22, Lorenzo Paulatto ha scritto: > You could try to compile using this option (all together, without spaces): > -ffpe-trap=invalid,zero,overflow,underflow,denormal > to force the code to crash at the first appearance of NaN, this could help > track down the source of the problem

[Pw_forum] GIPAW: error in output

2011-10-25 Thread Lorenzo Paulatto
Recent versions of gfortran have a -traceback option that (together with -g, I think) would give you the (almost) exact code line that causes the problem; without that you shoudl still be able to run addr2line -e /wherever/bin/gipaw.x 0x44e576 to get the line of cgsolve_all that triggers a NaN

[Pw_forum] Binding energy of Cu@CNT

2011-10-25 Thread Stefano Baroni
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[Pw_forum] GIPAW: error in output

2011-10-25 Thread Carlo Nervi
Okay, thanks again. addr2line -e /home/nervi/src/QE432/espresso-4.3.2/GIPAW/src/gipaw.x 0x44e576 /home/nervi/src/QE432/espresso-4.3.2/qe-gipaw-4.3.2/src/cgsolve_all.f90:225 It should be the line with dclamda (see below) - no idea how to furter help the developers ;-) Carlo #ifdef __PAR

[Pw_forum] Swapping

2011-10-25 Thread Payam Norouzzadeh
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[Pw_forum] Swapping

2011-10-25 Thread Carlo Nervi
> Dear Quantum Espresso Users > > I think the jobs run slow when they are swapping memory to > disk. > Is there anything I can do to distribute the memory across > more nodes so > they don???t have to swap? > I want to reduce RAM usage in practice. How it is > possible? It is generally a very bad

[Pw_forum] USPP pseudopotentials for spin-orbit coupling calculations

2011-10-25 Thread Kiss, Ioan
Dear PWscf forum members and developers, in the future I would like to perform calculations on systems where relativistic effects are not negligible. Although I have generated USPP potentials using the code of Prof. David Vanderbilt's group, after browsing through the forum and checking out so

[Pw_forum] GIPAW: error in output

2011-10-25 Thread Paolo Giannozzi
On Oct 25, 2011, at 19:05 , Carlo Nervi wrote: > It should be the line with dclamda (see below) - no idea how to > further > help the developers ;-) > dclambda = CMPLX( - a(lbnd) / c(lbnd), 0.d0,kind=DP) print c(lbnd), check if it is zero; if it is, try to find out where it come

[Pw_forum] Swapping

2011-10-25 Thread Paolo Giannozzi
On Oct 25, 2011, at 19:52 , Carlo Nervi wrote: > in namelist &CONTROL disk_io='minimal', or even 'none' > see here: > http://www.quantum-espresso.org/user_guide/node18.html note that this will actually increase RAM usage, because wavefunctions are not stored to disk but kept in memory P. --- P

[Pw_forum] USPP pseudopotentials for spin-orbit coupling calculations

2011-10-25 Thread Paolo Giannozzi
On Oct 25, 2011, at 19:55 , Kiss, Ioan wrote: > If there are no such potentials widely available, can they be > easily generated with the ld.x package generated, yes; easily...not sure P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine

[Pw_forum] USPP pseudopotentials for spin-orbit coupling calculations

2011-10-25 Thread Andrea Dal Corso
There are several ld1.x inputs in http://qe-forge.org/projects/pslibrary/ They are still experimental, but you can use them to generate fully relativistic PPs. HTH Andrea On Tue, 2011-10-25 at 17:55 +, Kiss, Ioan wrote: > Dear PWscf forum members and developers, > > in the future I woul