[Pw_forum] Pw_forum Digest, Vol 28, Issue 58Re: Problem on compiling pwscf
JAY
jameslipd at gmail.com
Fri Oct 23 02:58:19 CEST 2009
Dear Paolo
Thank you for answering me. Cug is China University of Geosciences.
I don't have the working compilers. I tried to update the gcclib and gcc, it
seems work well for other packages, like BLAS, fftw, however, when compile
lapack-3.2.1, it reports
make[1]: Entering directory `/home/jy/espresso/lapack-3.2.1/SRC'
mpif90 -O2 -c ../INSTALL/second_INT_ETIME.f -o
../INSTALL/second_INT_ETIME.o
PGF90-S-0126-Name etime is not an intrinsic function
(../INSTALL/second_INT_ETIME.f: 23)
0 inform, 0 warnings, 1 severes, 0 fatal for second
make[1]: *** [../INSTALL/second_INT_ETIME.o] Error 2
make[1]: Leaving directory `/home/jy/espresso/lapack-3.2.1/SRC'
make: *** [lapacklib] Error 2
so, I have to comment the lines in second_INT_ETIME.f and
dsecnd_INT_ETIME.f. Then the compiling of lapack gives no error, but compile
of make.sys gives error:
../Modules/fft_scalar.o: In function `fft_scalar_cft_1z_':
fft_scalar.F90:(.text+0x1a6): undefined reference to `zfft1mx_'
fft_scalar.F90:(.text+0x231): undefined reference to `zfft1mx_'
fft_scalar.F90:(.text+0x32f): undefined reference to `zfft1mx_'
fft_scalar.F90:(.text+0x3dd): undefined reference to `zfft1mx_'
../Modules/fft_scalar.o: In function `fft_scalar_cft_2xy_':
fft_scalar.F90:(.text+0x696): undefined reference to `zfft1mx_'
../Modules/fft_scalar.o:fft_scalar.F90:(.text+0x701): more undefined
references to `zfft1mx_' follow
../Modules/fft_scalar.o: In function `fft_scalar_cfft3d_':
fft_scalar.F90:(.text+0xeea): undefined reference to `zfft3dy_'
fft_scalar.F90:(.text+0xfa5): undefined reference to `zfft3dy_'
fft_scalar.F90:(.text+0x10e3): undefined reference to `zfft3dy_'
fft_scalar.F90:(.text+0x11cf): undefined reference to `zfft3dy_'
../Modules/fft_scalar.o: In function `fft_scalar_cfft3ds_':
fft_scalar.F90:(.text+0x142c): undefined reference to `zfft1mx_'
fft_scalar.F90:(.text+0x14a8): undefined reference to `zfft1mx_'
fft_scalar.F90:(.text+0x1551): undefined reference to `zfft1mx_'
fft_scalar.F90:(.text+0x15cd): undefined reference to `zfft1mx_'
fft_scalar.F90:(.text+0x1682): undefined reference to `zfft1mx_'
../Modules/fft_scalar.o:fft_scalar.F90:(.text+0x16fe): more undefined
references to `zfft1mx_' follow
../Multigrid/mglib.a(maind.o): In function `mgmain_':
maind.F90:(.text+0x13c): undefined reference to `tstart_'
maind.F90:(.text+0x1ef): undefined reference to `readit_'
maind.F90:(.text+0x269): undefined reference to `mgsize_'
maind.F90:(.text+0x652): undefined reference to `readit_'
maind.F90:(.text+0x7a1): undefined reference to `fillco_'
maind.F90:(.text+0x7be): undefined reference to `tstop_'
maind.F90:(.text+0x7d3): undefined reference to `tstart_'
maind.F90:(.text+0x8a3): undefined reference to `cgmgdriv_'
maind.F90:(.text+0x91b): undefined reference to `tstop_'
/opt/mpich-1.2.5.2/lib/libmpich.a(farg.o): In function `mpir_iargc_':
farg.f:(.text+0xe): undefined reference to `for_iargc'
make[1]: *** [pw.x] Error 2
make[1]: Leaving directory `/home/jy/espresso/espresso-4.1.1/PW'
make: *** [pw] Error 2
I guess there must be something wrong with the compiler, (maybe ifort).
On Thu, Oct 22, 2009 at 11:57 PM, <pw_forum-request at pwscf.org> wrote:
> Send Pw_forum mailing list submissions to
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
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>
> Today's Topics:
>
> 1. Missing Wannier90 in Q-E 4.1.1? (Miguel Mart?nez)
> 2. Re: Problem on compiling pwscf (Paolo Giannozzi)
> 3. Re: check on starting_magnetization (Paolo Giannozzi)
> 4. Re: Missing Wannier90 in Q-E 4.1.1? (Paolo Giannozzi)
> 5. Re: Left and right going Bloch's states from PWCOND
> (Manoj Srivastava)
> 6. Re: GW calculations (Andrea Marini)
> 7. Re: Left and right going Bloch's states from PWCOND
> (Alexander Smogunov)
> 8. hard drive becomes read only during parallel QE 4.1.1 run
> with openmpi-1.3.3 intelv11 compilers (Derek Stewart)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 22 Oct 2009 15:43:21 +0200
> From: Miguel Mart?nez <miguel.martinez at ehu.es>
> Subject: [Pw_forum] Missing Wannier90 in Q-E 4.1.1?
> To: PWscf Forum <pw_forum at pwscf.org>
> Message-ID: <20091022154321.4af18593 at lcpybm>
> Content-Type: text/plain; charset=UTF-8
>
> Hello everybody,
>
> I noticed yesterday that there was a new bugfix release of q-e on the
> website, although it yielded a 403 error. It's fine, q-e forge was
> working OK and today 4.1.1 was available from the Q-E website. When
> trying to build wannier90, however, I noticed that the W90/src folder
> is actually empty.
>
> I feel like I'm missed something, since espresso-4.1 did contain those
> F90 files and I've seen no mention of removing W90 in either the
> release notes or the changelog. Is there any reason why W90 has been
> left out? In any case, the sources from q-e 4.1 seem to work fine.
>
> Regards,
>
> Miguel
>
> --
> ----------------------------------------
> Miguel Mart?nez Canales
> Condensed Matter Physics Dpt.
> UPV/EHU
> Faculty of Science and Technology
> Apdo. 644
> 48080 Bilbao (Spain)
> Fax: +34 94 601 3500
> Tlf: +34 94 601 5326
> ----------------------------------------
>
> "If you have an apple and I have an apple and
> we exchange these apples then you and I will
> still each have one apple. But if you have an
> idea and I have an idea and we exchange these
> ideas, then each of us will have two ideas."
>
> George Bernard Shaw
>
>
>
> ------------------------------
>
> Message: 2
> Date: Thu, 22 Oct 2009 15:52:31 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Problem on compiling pwscf
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <5D58BB98-D044-4D18-85F1-BDEA4CC0211A at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
>
> On Oct 22, 2009, at 3:07 , JAY wrote:
>
> > The affiliate is Cug.
>
> ???
>
> > By the way, I want to learn more about how to switch the options in
> > make.sys,
> > but I cannot find any document that can help. Is there some?
>
> there are pages and pages in the user guide (in Doc/) about compilation.
> See also the make.sys file itself.
>
> > The system is FC10, the kernel is 2.6.27.35-170.2.94.fc10.x86_64
>
> It is not the kernel or the operating system that compiles a code: it
> is the compiler.
> Do you have working compilers? apparently not, since configure says so.
> Problem solved: you cannot compile anything, until you fix your
> compiler(s)
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Thu, 22 Oct 2009 15:54:02 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] check on starting_magnetization
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <79C742CD-086B-4E23-B5C5-FE62387849D4 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Oct 22, 2009, at 14:20 , Guido Roma wrote:
>
> > Wouldn't it be better to put, in PW/input.f90, instead of the line :
> >
> > ALL(starting_magnetization == sm_not_set) ) THEN
> >
> > the following :
> >
> > ALL(starting_magnetization(0:nt) == sm_not_set) ) THEN
>
> definitely so (with a small correction: 1:nt, not 0:nt) - P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 22 Oct 2009 15:58:02 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Missing Wannier90 in Q-E 4.1.1?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <B1460C3B-DE65-4609-8FC1-7A2540F0B207 at democritos.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
> On Oct 22, 2009, at 15:43 , Miguel Mart?nez wrote:
>
> > Is there any reason why W90 has been left out?
>
> it is a bug in the script that produces the pakcages.
> Sources of W90 are *.F90, in all other cases are *.f90.
> Thank you for reporting this. It will be fixed soon(er or later)
>
> > In any case, the sources from q-e 4.1 seem to work fine.
>
> they are the same: nothing has changed in W90 recently
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 5
> Date: Thu, 22 Oct 2009 11:34:46 -0400 (EDT)
> From: Manoj Srivastava <manoj at phys.ufl.edu>
> Subject: Re: [Pw_forum] Left and right going Bloch's states from
> PWCOND
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <Pine.GSO.4.21.0910221129480.1387-100000 at neptune.phys.ufl.edu>
> Content-Type: TEXT/PLAIN; charset=US-ASCII
>
> Dear Alexander,
> Thanks for your answer. I just want to make sure. Imagine we have total
> number of channels in the left lead 2, so total number of Bloch's state
> are 4. 2 of them left going say a and b, and 2 right going say c and d.
> So, are you saying that for left going state a, the corresponding right
> going state is c? Are they ordered this way?
>
> Regards,
> Manoj
>
>
> On Thu, 22 Oct 2009, Alexander
> Smogunov wrote:
>
> > Dear Manoj.
> >
> > The output of complex k vectors is performed in
> > summary_band.f90 routine. If you want to see all
> > the complex k vectors, not only propagating ones,
> > you can change at the end of this routine:
> >
> > -------------------
> > do i = 1, nchanl
> > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev
> > enddo
> > -------------------
> >
> > to
> > -------------------
> >
> > do i = 1, 2*nstl
> > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev
> > enddo
> > -------------------
> >
> > Altogether there are 2*nstl (or 2*nstr) Bloch states in the left
> > (or right) lead. First half, [1,nstl], are propagating or decaying to
> > the right states, another half, [nstl+1,2*nstl], - propagating or
> > decaying to the left. In each group, first nchanl states are propagating
> > states.
> >
> > The propagating states are normalized by the current and are arranged in
> > the above order at the end of jbloch.f90 routine, after the following
> > lines:
> >
> > !
> > ! Right ordering (+, >, -, <)
> > !
> >
> >
> >
> > Notice, that in the last versions the code gives in output
> > both propagating to the right and to the left states.
> >
> > Hope this helps,
> > Alexander
> >
> >
> >
> >
> >
> >
> >
> >
> > On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote:
> > > Dear All,
> > > I am trying to figure out the left and right going Bloch's states in
> the
> > > lead from PWCOND. For a given (kx,ky)and energy we get kz. The code
> only
> > > prints out Bloch's state moving in one direction. eg. in one of the
> > > calculation-
> > > k//=(0.375,-0.375)
> > > Nchannels of the left tip = 1
> > > k1(2pi/a) k2(2pi/a) E-Ef (eV)
> > >
> > > 0.3157801 0.0000000 0.0000000
> > >
> > > Now if I want Bloch's state moving in right as well as left direction,
> I
> > > can go to kbloch.f90 subroutine, and print out all the eigen values of
> > > AX=exp(ikd)BX, and out of those the ones with real solution would be
> our
> > > Bloch's state, so I get for each channel two solutions-
> > > kval (-0.275409421993275,1.823688001395235E-010)
> > > kval (0.315780119742506,-3.611201785292708E-012)
> > >
> > > To figure out the direction, I can calculate current associated with
> these
> > > Bloch's sate and if the current is +ive it is right moving , and if
> '-'ive
> > > its left moving Bloch's state. I can print out current from jbloch.f90
> > > subroutine which are -
> > > current eigenvalue -1.86502143831863 1.59149029314457
> > >
> > > So, clearly the first state with kval=-0.2754094 is left moving and the
> > > other one right moving. Upto here its clear to me how to identify left
> and
> > > right moving states.
> > >
> > > I get confused when for a given (kx,ky,E), I have more than one Bloch'
> > > state. In another calculation where i get multiple Bloch's state-
> > > Nchannels of the left tip = 5
> > > k1(2pi/a) k2(2pi/a) E-Ef (eV)
> > >
> > > -0.0746301 0.0000000 0.0000000
> > > 0.1205527 0.0000000 0.0000000
> > > 0.3112908 0.0000000 0.0000000
> > > 0.4200218 0.0000000 0.0000000
> > > -0.4935150 0.0000000 0.0000000
> > >
> > > so i did the same trick i did above to first print out kz and then
> > > current, which gives me -
> > > kval (-0.420023481074359,1.979595081419732E-010) (call it a)
> > > kval (0.420023367986768,2.500979698670295E-011) (b)
> > > kval (-0.306507431678779,-1.236804629184431E-011) (c)
> > > kval (-0.125376071175573,-6.134512510438736E-011) (d)
> > > kval (-7.945001124706894E-002,6.683546930037856E-011)(e)
> > > kval (0.106554601758169,-6.427946951285107E-011) (f)
> > > kval (8.866867725358024E-002,8.342250371574646E-011) (g)
> > > kval (0.325333314672671,1.260810749228185E-011) (h)
> > > kval (-0.488725859521576,1.769197678346003E-010) (i)
> > > kval (0.479509832763231,1.765499400037283E-010) (j)
> > >
> > > current eigenvalue -9.31389492882581 -1.24296522993488
> > > -1.21324078359658 -1.11950286753963 -1.08166842367443
> > > 1.08187482164864 1.11973146584263 1.21295295042188
> > > 1.24280031534940 9.313897787790
> > >
> > > So, the first 5 are left moving and rest are right moving. But I dont
> know
> > > the pairs. for example for left moving state a, what is the
> corresponding
> > > right moving state whether its f or g ... j ?
> > >
> > > Any help would be appreciated.
> > >
> > > Regards,
> > > Manoj Srivastava
> > > University of Florida, Gainesville.
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > --
> > e-mail: smogunov at sissa.it
> > home-page: http://people.sissa.it/~smogunov<http://people.sissa.it/%7Esmogunov>
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> ------------------------------
>
> Message: 6
> Date: Thu, 22 Oct 2009 17:35:36 +0200 (CEST)
> From: Andrea Marini <Andrea.Marini at roma2.infn.it>
> Subject: Re: [Pw_forum] GW calculations
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <alpine.DEB.2.00.0910221733240.4089 at BIGANOMALY.roma2.infn.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Thu, 22 Oct 2009, dev sharma wrote:
>
> > hi 2 all,
> > ?Can anybody suggest the any example for GW calculations.
>
> Dear Dev,
>
> which code are you talking about ? Of course there is no unique
> input file for a GW calculation. It depends on the code and, more
> importantly, on the system you want to study.
>
> So, please, be more precise and tell us something more ;)
>
> Cheers
>
> Andrea
>
> --------------------------------------------------------------------------
> Andrea MARINI
>
> Physics Department, University of Rome "Tor Vergata" (Italy)
> - phone: +39-0672594894 - fax: +39-062023507 -
>
> - andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea -
>
> ------------------------------
>
> Message: 7
> Date: Thu, 22 Oct 2009 17:47:05 +0200
> From: Alexander Smogunov <smogunov at sissa.it>
> Subject: Re: [Pw_forum] Left and right going Bloch's states from
> PWCOND
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1256226425.3829.27.camel at alex-laptop>
> Content-Type: text/plain
>
> On Thu, 2009-10-22 at 11:34 -0400, Manoj Srivastava wrote:
> > Dear Alexander,
> > Thanks for your answer. I just want to make sure. Imagine we have total
> > number of channels in the left lead 2, so total number of Bloch's state
> > are 4. 2 of them left going say a and b, and 2 right going say c and d.
> > So, are you saying that for left going state a, the corresponding right
> > going state is c? Are they ordered this way?
>
> what do you mean by corresponding? Left and right moving Bloch
> states are in general not related one to another, you can even have
> different number of them ... Only if you have some symmetry S which
> brings kz to -kz conserving k_parallel, then the state with
> \psi_{-kz} will be S \psi{kz}. This is true for example at 2D G point
> when you have time reversal operation.
>
> Now the code simply arranges the propagating states in the order of
> increasing |k_z|...
>
> Regards, Alexander
>
>
> >
> > Regards,
> > Manoj
> >
> >
> > On Thu, 22 Oct 2009, Alexander
> > Smogunov wrote:
> >
> > > Dear Manoj.
> > >
> > > The output of complex k vectors is performed in
> > > summary_band.f90 routine. If you want to see all
> > > the complex k vectors, not only propagating ones,
> > > you can change at the end of this routine:
> > >
> > > -------------------
> > > do i = 1, nchanl
> > > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev
> > > enddo
> > > -------------------
> > >
> > > to
> > > -------------------
> > >
> > > do i = 1, 2*nstl
> > > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev
> > > enddo
> > > -------------------
> > >
> > > Altogether there are 2*nstl (or 2*nstr) Bloch states in the left
> > > (or right) lead. First half, [1,nstl], are propagating or decaying to
> > > the right states, another half, [nstl+1,2*nstl], - propagating or
> > > decaying to the left. In each group, first nchanl states are
> propagating
> > > states.
> > >
> > > The propagating states are normalized by the current and are arranged
> in
> > > the above order at the end of jbloch.f90 routine, after the following
> > > lines:
> > >
> > > !
> > > ! Right ordering (+, >, -, <)
> > > !
> > >
> > >
> > >
> > > Notice, that in the last versions the code gives in output
> > > both propagating to the right and to the left states.
> > >
> > > Hope this helps,
> > > Alexander
> > >
> > >
> > >
> > >
> > >
> > >
> > >
> > >
> > > On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote:
> > > > Dear All,
> > > > I am trying to figure out the left and right going Bloch's states in
> the
> > > > lead from PWCOND. For a given (kx,ky)and energy we get kz. The code
> only
> > > > prints out Bloch's state moving in one direction. eg. in one of the
> > > > calculation-
> > > > k//=(0.375,-0.375)
> > > > Nchannels of the left tip = 1
> > > > k1(2pi/a) k2(2pi/a) E-Ef (eV)
> > > >
> > > > 0.3157801 0.0000000 0.0000000
> > > >
> > > > Now if I want Bloch's state moving in right as well as left
> direction, I
> > > > can go to kbloch.f90 subroutine, and print out all the eigen values
> of
> > > > AX=exp(ikd)BX, and out of those the ones with real solution would be
> our
> > > > Bloch's state, so I get for each channel two solutions-
> > > > kval (-0.275409421993275,1.823688001395235E-010)
> > > > kval (0.315780119742506,-3.611201785292708E-012)
> > > >
> > > > To figure out the direction, I can calculate current associated with
> these
> > > > Bloch's sate and if the current is +ive it is right moving , and if
> '-'ive
> > > > its left moving Bloch's state. I can print out current from
> jbloch.f90
> > > > subroutine which are -
> > > > current eigenvalue -1.86502143831863 1.59149029314457
> > > >
> > > > So, clearly the first state with kval=-0.2754094 is left moving and
> the
> > > > other one right moving. Upto here its clear to me how to identify
> left and
> > > > right moving states.
> > > >
> > > > I get confused when for a given (kx,ky,E), I have more than one
> Bloch'
> > > > state. In another calculation where i get multiple Bloch's state-
> > > > Nchannels of the left tip = 5
> > > > k1(2pi/a) k2(2pi/a) E-Ef (eV)
> > > >
> > > > -0.0746301 0.0000000 0.0000000
> > > > 0.1205527 0.0000000 0.0000000
> > > > 0.3112908 0.0000000 0.0000000
> > > > 0.4200218 0.0000000 0.0000000
> > > > -0.4935150 0.0000000 0.0000000
> > > >
> > > > so i did the same trick i did above to first print out kz and then
> > > > current, which gives me -
> > > > kval (-0.420023481074359,1.979595081419732E-010) (call it a)
> > > > kval (0.420023367986768,2.500979698670295E-011) (b)
> > > > kval (-0.306507431678779,-1.236804629184431E-011) (c)
> > > > kval (-0.125376071175573,-6.134512510438736E-011) (d)
> > > > kval (-7.945001124706894E-002,6.683546930037856E-011)(e)
> > > > kval (0.106554601758169,-6.427946951285107E-011) (f)
> > > > kval (8.866867725358024E-002,8.342250371574646E-011) (g)
> > > > kval (0.325333314672671,1.260810749228185E-011) (h)
> > > > kval (-0.488725859521576,1.769197678346003E-010) (i)
> > > > kval (0.479509832763231,1.765499400037283E-010) (j)
> > > >
> > > > current eigenvalue -9.31389492882581 -1.24296522993488
> > > > -1.21324078359658 -1.11950286753963 -1.08166842367443
> > > > 1.08187482164864 1.11973146584263 1.21295295042188
> > > > 1.24280031534940 9.313897787790
> > > >
> > > > So, the first 5 are left moving and rest are right moving. But I dont
> know
> > > > the pairs. for example for left moving state a, what is the
> corresponding
> > > > right moving state whether its f or g ... j ?
> > > >
> > > > Any help would be appreciated.
> > > >
> > > > Regards,
> > > > Manoj Srivastava
> > > > University of Florida, Gainesville.
> > > >
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > --
> > > e-mail: smogunov at sissa.it
> > > home-page: http://people.sissa.it/~smogunov<http://people.sissa.it/%7Esmogunov>
> > >
> > > _______________________________________________
> > > 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
> --
> e-mail: smogunov at sissa.it
> home-page: http://people.sissa.it/~smogunov<http://people.sissa.it/%7Esmogunov>
>
>
>
> ------------------------------
>
> Message: 8
> Date: Thu, 22 Oct 2009 11:47:36 -0400
> From: "Derek Stewart" <stewart at cnf.cornell.edu>
> Subject: [Pw_forum] hard drive becomes read only during parallel QE
> 4.1.1 run with openmpi-1.3.3 intelv11 compilers
> To: <pw_forum at pwscf.org>
> Message-ID: <B0D4D341162A4A5682323F999D8ADC53.MAI at itx.net>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi everyone,
>
> I have recently been trying out the new version of QE (4.1.1) with
> different MPI libraries (mpich, openmpi) etc. I recently came across a
> strange problem where a QE run for nickel test case (large k-mesh 48x48x48)
> would crash when I ran it in parallel across 5 nodes (10 processors) with
> openmpi-1.3.3 and Intel v11 compiles/MKL 10.2. It appears that the hard
> drive on the last node becomes read-only and QE can no longer write to the
> local wavefunction files.
>
> After the run, the local scratch drive remains read only and I end up
> having to reboot the system to eliminate this problem. I have been able to
> reproduce this problem on the same node. However, when I remove this node
> from the list, QE runs fine. Also, running QE with mpich2 doesn't have a
> problem on that node.
>
> I suspect that it could be a hardware issue (harddrive close to dying
> perhaps) or an issue with openmpi, but I wanted to check to see anyone else
> has run into this problem while using QE.
>
> For additional technical info, this is on a system with Redhat Enterprise
> 4, 2 Xeon processors (3 GHz), 2GB ram.
>
> Thanks,
>
> Derek
>
>
>
> ################################
> Derek Stewart, Ph. D.
> Scientific Computation Associate
> ** New Webpage **
> http://sites.google.com/site/dft4nano/
> 250 Duffield Hall
> Cornell Nanoscale Facility (CNF)
> Ithaca, NY 14853
> stewart (at) cnf.cornell.edu
> (607) 255-2856
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 28, Issue 58
> ****************************************
>
--
Sincerely yours
Jay
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