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 > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/7b9d9800/attachment-0001.htm
