Re: [Wien] Problems with parallel hybrid functional calculation

2015-03-03 Thread Peter Blaha 

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 
:/usr/local/share/wien2k/Fons/aCGT>init_hf_lapw
:GAP  : -9.   Ry = -.eV  ( metallic )
  Bandranges (emin - emax) and occupancy:
:BAN00759: 7590.3530280.368374  2.
:BAN00760: 7600.3540990.369025  2.
:BAN00761: 7610.3579440.370696  2.
:BAN00762: 7620.3607320.374369  2.
:BAN00763: 7630.3628900.377049  2.
:BAN00764: 7640.3668570.378864  2.
:BAN00765: 7650.3706710.382529  2.
:BAN00766: 7660.3743100.386296  2.
:BAN00767: 7670.3790370.388138  2.
:BAN00768: 7680.3830690.392822  1.61356106
:BAN00769: 7690.3875150.396096  0.38643894
:BAN00770: 7700.3926270.399987  0.
:BAN00771: 7710.3960490.406404  0.
:BAN00772: 7720.3996870.414211  0.
:BAN00773: 7730.4105640.422211  0.
:BAN00774: 7740.4191010.430560  0.
 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_g

Re: [Wien] Problems with parallel hybrid functional calculation

2015-03-03 Thread Gavin Abo 

 I think you need to be concerned about the first error:


mv: cannot stat `aCGT.vector': No such file or directory


The other errors probably just follow because of it.

What WIEN2k version are you using?  I remember seeing almost the same 
sequence of errors before because of how the SCRATCH variable was set [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html 
].


It might also help you to refer to: 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10441.html
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[Wien] Problems with parallel hybrid functional calculation

2015-03-03 Thread 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:/usr/local/share/wien2k/Fons/aCGT>init_hf_lapw
:GAP  : -9.   Ry = -.eV  ( metallic )
 Bandranges (emin - emax) and occupancy:
:BAN00759: 7590.3530280.368374  2.
:BAN00760: 7600.3540990.369025  2.
:BAN00761: 7610.3579440.370696  2.
:BAN00762: 7620.3607320.374369  2.
:BAN00763: 7630.3628900.377049  2.
:BAN00764: 7640.3668570.378864  2.
:BAN00765: 7650.3706710.382529  2.
:BAN00766: 7660.3743100.386296  2.
:BAN00767: 7670.3790370.388138  2.
:BAN00768: 7680.3830690.392822  1.61356106
:BAN00769: 7690.3875150.396096  0.38643894
:BAN00770: 7700.3926270.399987  0.
:BAN00771: 7710.3960490.406404  0.
:BAN00772: 7720.3996870.414211  0.
:BAN00773: 7730.4105640.422211  0.
:BAN00774: 7740.4191010.430560  0.
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:/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  PCRoutineLineSource  
   
lapw2c 00648027  Unknown   Unknown  Unknown
lapw2c 00669FF3  Unknown   Unknown  Unknown
lapw2c 00482FEE  outp_ 180  outp.f
lapw2c 004701EC  l2main_  2125  
l2main_tmp_.F
lapw2c 0047CEA5  MAIN__607  lapw2_tmp_.F
lapw2c 00404