I do not understand your .machines file.
It is the worst possible setting you can make:
a) with a 2x2x2 k-mesh you have at most 8 k-points (or in your case 4 ??,
depending on symmetry),
so using more than 4 lines is absolute MEANINGLESS.
b) The mpi-code has to use a different diagonalization routine, which is a
priori
almost 2 times slower than the sequential code. This when using 2 cores
mpi-parallelization
you are probably even slower than in sequential mode.
c) As Fabien Tran pointed out, you should definitely test it with 1 kpoint
first !!!!,
or at least use the "reduced k-mesh" (1 k).
d) As far as I can see, the system is metallic. Hybrid-DFT is quite bad for
"real" metals.
e) with 24 cores and 4 k-points a reasonable .machines file should have 4
lines with
1:localhost:6
Are you using Wien2k_14.2 ???
What is your $SCRATCH ??? Use SCRATCH=./ for security.
Am 04.03.2015 um 01:21 schrieb Paul Fons:
Hi All,
I am trying to run a hybrid functional calculation on a 96 atom system using
PBE0. I successfully used a PBE functional using the test machines file below
that is a
hybrid k-point/MPI parallel job. While I posted a day ago about a failure due
to missing ibz fbz files when I attempted to use the web interface, this time,
I strictly
used the terminal. The output is shown below. There were no problems with the
fbz/ibz file generation, however, the run still terminated with an error. The
error was
that case.vectorhf_old was not found. I am not sure where this file show have
been generated or why it was not. I expect this calculation to take some time
to run and am
planning on using 96-cores for the real PBE0 calculation, but at the moment, I
am in troubleshooting mode. Does anyone have any idea of what might have gone
wrong. I used
a shifted 2x2x2 MP grid and 770 bands as I have 1536 electrons.
Thanks,
Paul Fons
(.machines file)
lapw0:localhost:24
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
#1:draco-ib:12
granularity:1
extrafine:1
TERMINAL OUTPUT
mats...@gemini.a04.aist.go.jp
<mailto:mats...@gemini.a04.aist.go.jp>:/usr/local/share/wien2k/Fons/aCGT>init_hf_lapw
:GAP : -99999. Ry = -9999. eV ( metallic )
Bandranges (emin - emax) and occupancy:
:BAN00759: 759 0.353028 0.368374 2.00000000
:BAN00760: 760 0.354099 0.369025 2.00000000
:BAN00761: 761 0.357944 0.370696 2.00000000
:BAN00762: 762 0.360732 0.374369 2.00000000
:BAN00763: 763 0.362890 0.377049 2.00000000
:BAN00764: 764 0.366857 0.378864 2.00000000
:BAN00765: 765 0.370671 0.382529 2.00000000
:BAN00766: 766 0.374310 0.386296 2.00000000
:BAN00767: 767 0.379037 0.388138 2.00000000
:BAN00768: 768 0.383069 0.392822 1.61356106
:BAN00769: 769 0.387515 0.396096 0.38643894
:BAN00770: 770 0.392627 0.399987 0.00000000
:BAN00771: 771 0.396049 0.406404 0.00000000
:BAN00772: 772 0.399687 0.414211 0.00000000
:BAN00773: 773 0.410564 0.422211 0.00000000
:BAN00774: 774 0.419101 0.430560 0.00000000
Energy to separate low and high energystates: -0.09012
:NOE : NUMBER OF ELECTRONS =1536.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.3906577224
You must set NBAND to at least NB_occ + 1 and you have 1536.00 electrons
edit aCGT.inhf … (SET NUMBER OF BANDS TO 770)
PS: For very accurate calc. and large NBAND you may have to increase EMAX in
aCGT.in1 by hand
Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ
Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
n
This script runs x kgen twice and generates equivalent meshes in the
IBZ and FBZ.
KGEN ENDS
KGEN ENDS
How many k-points in full BZ?
If you type 0 you can give 3 numbers for nx,ny,nz
0
How many in x?
2
How many in y?
2
How many in z?
2
Do you want to shift? (yes=1, no=0)
1
1 symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000
0.000
Specify 3 mesh-divisions (n1,n2,n3):
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
4 k-points generated, ndiv= 2 2 2
KGEN ENDS
0.002u 0.008s 0:00.07 0.0%0+0k 24+128io 0pf+0w
1 symmetry operations without inversion
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000
0.000
Specify 3 mesh-divisions (n1,n2,n3):
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
8 k-points generated, ndiv= 2 2 2
KGEN ENDS
0.000u 0.008s 0:00.39 0.0%0+0k 72+40io 0pf+0w
aCGT.in0_grr and aCGT.inhf and hf-kmesh prepared
Now do the hybrid calculation: run_lapw -hf ...
mats...@gemini.a04.aist.go.jp
<mailto:mats...@gemini.a04.aist.go.jp>:/usr/local/share/wien2k/Fons/aCGT>run_lapw
-hf -p
LAPW0 END
LAPW0 END
LAPW1 END
mv: cannot stat `aCGT.vector': No such file or directory
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
mv: cannot stat `aCGT.vectorhf_old': No such file or directory
forrtl: severe (24): end-of-file during read, unit 1001, file
/usr/local/share/wien2k/Fons/aCGT/031
Image PC Routine Line Source
lapw2c 0000000000648027 Unknown Unknown Unknown
lapw2c 0000000000669FF3 Unknown Unknown Unknown
lapw2c 0000000000482FEE outp_ 180 outp.f
lapw2c 00000000004701EC l2main_ 2125
l2main_tmp_.F
lapw2c 000000000047CEA5 MAIN__ 607 lapw2_tmp_.F
lapw2c 000000000040407E Unknown Unknown Unknown
libc.so.6 000000343F61ED5D Unknown Unknown Unknown
lapw2c 0000000000403F89 Unknown Unknown Unknown
> stop error
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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