[Wien] Similar problem another user had, but I am having trouble understanding the solution
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Feb 19 17:10:59 CET 2013
Parallelization:
For your case I recommend k-point parallelization, not
mpi-parallelization.
The .machines file looks different for these two strategies.
k-parallel needs to be able to do passwordless login. It is well
described in the UG how to set this up.
Am 18.02.2013 23:02, schrieb Joshua Davis:
> So I had already done calculations with Wien2k 11.1 in the directory
> before. Because of certain reasons I had to update to 12.1. I had
> compiled 12.1 with no error. When I started doing this calculation I
> started with a spin polarized case with an effective U value of 4 eV
> with only 100 kpoints. When I started back up again I want to increase
> to 500 k points. So I tried to do the same but with 500 kpoints and i
> put on the parallel switch. That is were the trouble started. at that
> point the only thing that showed up in my error files was "error in
> LAPW1." I had just compiled the program in parallel so I took off the
> parallel switch after I did clean_lapw, but I still have the same
> error. So I took off the -orb switch. But, still the error persisted.
> So I tried to restart initialization program and do a regular
> calculation. (At this point it gave that error that happens if you try
> to do a regular calculation with spin polarized files.) So maybe there
> were left over information even though I thought I cleaned it properly.
>
> The furthest the file *.scf1up got up to (its the same for down):
>
> K= 0.05556 0.05556 0.10000 1
> :RKM : MATRIX SIZE 3245LOs: 140 RKM= 8.00 WEIGHT= 8.00 PGR:
> EIGENVALUES ARE:
> ********************************************************
>
> :KPT : NUMBER OF K-POINTS: 45
>
>
> and this shows up in *.output1up (just a portion):
>
>
>
> blebleble
> LDA+U potential added for atom type 2 L= 2 spin up
>
> Orbital potential real part
> M= -2 NaN NaN NaN NaN NaN
> M= -1 NaN NaN NaN NaN NaN
> M= 0 NaN NaN NaN NaN NaN
> M= 1 NaN NaN NaN NaN NaN
> M= 2 NaN NaN NaN NaN NaN
>
> Orbital potential imaginary part
> M= -2 NaN NaN NaN NaN NaN
> M= -1 NaN NaN NaN NaN NaN
> M= 0 NaN NaN NaN NaN NaN
> M= 1 NaN NaN NaN NaN NaN
> M= 2 NaN NaN NaN NaN NaN
>
> LDA+U potential added for atom type 3 L= 2 spin up
>
> However, I decide to move the *.struct, *.inorb, *.indm and the *.inst
> to another directory and I started over and I ran it without the
> parallel switch and it works now.
>
> I guess other information to add is that I did not compile as root or
> sudo because ifort is not sourced to root or sudo on my computer.
>
> Thanks Joshua Davis
>
>
> On Mon, Feb 18, 2013 at 11:50 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> Your report is inconsistent.
>
> After lapw0 the steps lapw1 -up and -dn follow.
>
> In a spin-polarized case, this schould produce *scf1up/dn and
> *output1up/dn
>
> Furthermore, the line
>
> > :e__0001: OVERALL ENERGY PARAMETER IS 0.3393
> proofs, that this is NOT the first iteration, but the in1(c) file
> has been modified by lapw2.
>
> There must be some message after lapw1 -up, and the error must
> already be there (cat *lapw1*.error)
>
> Everything else are follow ups and do not really matter, until you
> were able to produce a output1up/dn file which contains eigenvalues
> for all your k-points.
>
> Most likely you ahve problems finding the linearization energies....
>
> Sphere radii ???
>
> Am 18.02.2013 17:08, schrieb Joshua Davis:
>
> Dear Wien2K users
> I have been running a spin polarized calculation calculation
> with 12.1
> recently and I cam across this error that occured after LAPW0
> first cycle:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line
> Source
> lapw2 000000000043C83C fermi_tetra_ 519
> fermi_tmp_.F
> lapw2 000000000043BCDD fermi_ 111
> fermi_tmp_.F
> lapw2 000000000047A9E7 MAIN__ 278
> lapw2_tmp_.F
> lapw2 0000000000403E9C Unknown
> Unknown Unknown
> libc.so.6 00002B49FD10C76D Unknown
> Unknown Unknown
> lapw2 0000000000403D99 Unknown
> Unknown Unknown
> cp: cannot stat `.in.tmp': No such file or directory
>
> > stop error
>
> This is similar to the thread here:
> http://zeus.theochem.tuwien.__ac.at/pipermail/wien/2012-__October/017732.html
> <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017732.html>
>
> Where the answer may have been posted here:
> http://zeus.theochem.tuwien.__ac.at/pipermail/wien/2012-__October/017741.html
> <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html>
>
> However I am having trouble understanding how to utilize this
> method.
> Secondly I do not want to use the fft packages that come with
> Wien2k,
> and rather use fftw3 as I want to run Wien2K in parallel.
>
> I have a computer with Ubuntu 12.04 with two six-core Xeon
> processors
> and 48 gb of ram. My Wien2K 12.1 was compiled with ifort 13 and
> fftw 3.3.3.
> my mpif90 was compiled with ifort 13 and MPICH 3.0.2
> my fftw-3.3.3 library was compiled with ifort for any FORTRAN
> portions.
>
>
>
> other info:
>
> This is all that is written in the *.scf1 file:
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1
> :e__0001: OVERALL ENERGY PARAMETER IS 0.3393
> OVERALL BASIS SET ON ATOM IS LAPW
>
>
> And this is all that is written in *.output1 file:
>
>
> blebleble
> 0 P TYPE LATTICE ASSUMED
> RELA-CALCULATION
>
> R-MT TIMES K-MAX IS 8.00
> MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4
> NUMBER OF ATOMS IS 9
> 0.09925 0.00000 0.00000
> -0.00000 0.09925 0.00000
> -0.00000 -0.00000 0.06423
> 10.07508 0.00000 0.00000
> 0.00000 10.07508 0.00000
> 0.00000 0.00000 15.56946
>
> For both of them they just stop writing information.
>
> Also, while this does seem similar to the other case previously
> mentioned before, they do not have 'cp: cannot stat `.in.tmp':
> No such
> file or directory' at the end of _their_ error.
>
>
> Any help would be appropriated, and I can print my *.struct file if
> desired, but I think this post is getting long winded.
>
> Josh Davis
>
>
>
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671 <tel:%2B43-1-5880115671>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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