[Wien] Parallel calculation -stop of iterations after mixer. :ENE NaN value
Coriolan TIUSAN
coriolan.tiusan at phys.utcluj.ro
Sun Oct 28 14:35:56 CET 2018
Dear wien2k users,
I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station:
64GB, Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.
The fortran compiler/math library are ifc and intel mkl library. For
parallel execution I have MPI+SCALAPACK, FFTW.
When calculating multilayered structures (e.g. V(3ML)/Fe(3ML)/MgO(3ML)
in supercell slab model (attached structure file), after a certain
number of iterations towards the convergence, I have a sudden stop,
without any error (in error files) after the mixer.
I have similar problems for similar heterostructures: Au/Fe/MgO, but
only when trying to do geometrical optimization (force minimisation).
The initial scf calculation for Au/Fe/MgO slab converged (runsp_lapw -cc
0.001, -ec 0.0001 -p) without any errors. I guess that, this would
demonstrate that the programs have been properly installed and functional?
Coming back to the stop in scf for V/Fe/MgO, the following things can be
remarked:
1/ For the last iteration case.scf file containes NaN values for :DIS
and :ENE,
:DEN : DENSITY INTEGRAL = NaN (Ry)
:ENE : *WARNING** TOTAL ENERGY IN Ry = NaN
2/ The dayfile displays:
LAPW0 END
[1] Done mpirun -np 48 -machinefile
.machine0 /home/tiusan/W2k/lapw0_mpi lapw0.def >> .time00
LAPW1 END
[1] + Done ( cd $PWD; $t $ttt; rm -f
.lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[1] + Done ( cd $PWD; $t $ttt; rm -f
.lock_$lockfile[$p] ) >> .time1_$loop
LAPW2 - FERMI; weights written
LAPW2 END
[1] Done ( cd $PWD; $t $ttt $vector_split;
rm -f .lock_$lockfile[$p] ) >> .time2_$loop
SUMPARA END
LAPW2 - FERMI; weights written
LAPW2 END
[1] Done ( cd $PWD; $t $ttt $vector_split;
rm -f .lock_$lockfile[$p] ) >> .time2_$loop
SUMPARA END
CORE END
CORE END
MIXER END
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
etest: Subscript out of range.
3/ Following some remarks from the frum, I have added sleep 1 in the
testconv script, without any success...
Could someone help?
With thanks in advance,
Coriolan TIUSAN
--
__________________________________________________________________
| Prof. Dr. Eng. Habil. Coriolan Viorel TIUSAN |
|--------------------------------------------------------------- |
| |
| Department of Physics and Chemistry |
| Technical University of Cluj-Napoca |
| |
| Center of Superconductivity, Spintronics and Surface Science |
| Str. Memorandumului No. 28, RO-400114 Cluj-Napoca, ROMANIA |
| |
| Tel: +40-264-401-465 Fax: +40-264-592-055 |
| Cell: +40-732-893-750 |
| e-mail: coriolan.tiusan at phys.utcluj.ro |
| web: http://www.c4s.utcluj.ro/ |
|_______________________________________________________________ |
| |
| Senior Researcher |
| National Center of Scientific Research - FRANCE |
| e-mail: coriolan.tiusan at ijl.nancy-universite.fr |
| web: http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html |
|_________________________________________________________________|
-------------- next part --------------
VFeMgO
P LATTICE,NONEQUIV.ATOMS: 13
MODE OF CALC=RELA unit=ang
5.725872 5.725872 33.391474 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
V 1 NPT= 781 R0=0.00005000 RMT= 2.0800 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.08573854
MULT= 1 ISPLIT=-2
V 2 NPT= 781 R0=0.00005000 RMT= 2.0800 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.17147708
MULT= 1 ISPLIT=-2
V 3 NPT= 781 R0=0.00005000 RMT= 2.0800 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.25721562
MULT= 1 ISPLIT=-2
V 4 NPT= 781 R0=0.00005000 RMT= 2.0800 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.33814375
MULT= 1 ISPLIT=-2
Fe1 NPT= 781 R0=0.00005000 RMT= 2.0300 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.41907187
MULT= 1 ISPLIT=-2
Fe2 NPT= 781 R0=0.00005000 RMT= 2.0300 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Fe3 NPT= 781 R0=0.00005000 RMT= 2.0300 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00000000 Y=0.00000000 Z=0.61519525
MULT= 1 ISPLIT=-2
O 1 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.50000000 Y=0.50000000 Z=0.61519525
MULT= 1 ISPLIT=-2
Mg1 NPT= 781 R0=0.00010000 RMT= 2.0100 Z: 12.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.50000000 Y=0.50000000 Z=0.74833616
MULT= 1 ISPLIT=-2
O 2 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.00000000 Y=0.00000000 Z=0.74833616
MULT= 1 ISPLIT=-2
Mg2 NPT= 781 R0=0.00010000 RMT= 2.0100 Z: 12.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.00000000 Y=0.00000000 Z=0.88147708
MULT= 1 ISPLIT=-2
O 3 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.50000000 Y=0.50000000 Z=0.88147708
MULT= 1 ISPLIT=-2
Mg3 NPT= 781 R0=0.00010000 RMT= 2.0100 Z: 12.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
3
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
6
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
7
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
8
More information about the Wien
mailing list