[Wien] a parallel error of lapw0 with MBJLDA potential

[wanxiang feng]

Honorable Professor Blaha,

I calculate GaAs and Ge with MBJLDA potential following the steps in
section 4.5.8 of userguide.
There is no problem about Ge, and the calculated energy gap is 0.85eV.
but lapw0 crashed (in the last step, "run another scf cycle" in the
sec. 4.5.8) when I calculate GaAs, the error files are:

=========== GaAs.dayfile
===========================================================================

    start       (Thu Jun 10 00:03:22 CST 2010) with lapw0 (40/99 to go)

    cycle 1     (Thu Jun 10 00:03:22 CST 2010)  (40/99 to go)

>   lapw0 -grr -p       (00:03:22) starting parallel lapw0 at Thu Jun 10 00:03:23 CST 2010
-------- .machine0 : 8 processors
1.522u 0.702s 0:07.17 30.9%     0+0k 0+0io 0pf+0w
>   lapw0 -p    (00:03:30) starting parallel lapw0 at Thu Jun 10 00:03:30 CST 2010
-------- .machine0 : 8 processors
rm_l_1_8923: (1.867188) net_send: could not write to fd=6, errno = 9
rm_l_1_8923:  p4_error: net_send write: -1
p4_6838:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_4_6885: (1.066406) net_send: could not write to fd=5, errno = 32
p5_6889:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_5_6936: (0.804688) net_send: could not write to fd=5, errno = 32
p7_6991:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_7_7038: (0.281250) net_send: could not write to fd=5, errno = 32
p6_6940:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_6_6987: (0.546875) net_send: could not write to fd=5, errno = 32
p2_8929:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_2_8977: (1.597656) net_send: could not write to fd=5, errno = 32
p3_8983:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_3_9030: (1.332031) net_send: could not write to fd=5, errno = 32
**  lapw0 crashed!
0.214u 0.256s 0:03.69 12.4%     0+0k 0+0io 0pf+0w
error: command   /home/wxfeng/apps/WIEN2k_10.1/lapw0para -c lapw0.def   failed

>   stop error


======== lapw0.error
=================================================================================

**  Error in Parallel lapw0
**  lapw0 STOPPED at Thu Jun 10 00:03:33 CST 2010
**  check ERROR FILES!


========= standard output
=============================================================================

 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
forrtl: severe (104): incorrect POSITION= specifier value for
connected file, unit 11, file /pub/wxfeng/WIEN2k/GaAs/GaAs.r2v
Image              PC                Routine            Line
Source
lapw0_mpi          00000000005A6981  Unknown               Unknown  Unknown
lapw0_mpi          00000000005A5955  Unknown               Unknown  Unknown
lapw0_mpi          0000000000555BFA  Unknown               Unknown  Unknown
lapw0_mpi          00000000005179E5  Unknown               Unknown  Unknown
lapw0_mpi          00000000005170D2  Unknown               Unknown  Unknown
lapw0_mpi          0000000000524840  Unknown               Unknown  Unknown
lapw0_mpi          000000000043AEB4  MAIN__                   1636  lapw0.F
lapw0_mpi          0000000000405B3C  Unknown               Unknown  Unknown
libc.so.6          0000002A9707D3FB  Unknown               Unknown  Unknown
lapw0_mpi          0000000000405A6A  Unknown               Unknown  Unknown
    p4_error: latest msg from perror: Bad file descriptor
cat: No match.

>   stop error
===================================================================================================================




My input files are:

======== GaAs.in0 ===================================================

TOT   28    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V      IFFT      (R2V)
  48  48  48    2.00    min IFFT-parameters, enhancement factor


======== GaAs.in0_grr ===============================================

TOT   50    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V      IFFT      (R2V)
  48  48  48    2.00    min IFFT-parameters, enhancement factor


======== .machines ==================================================

#mpi-para for lapw0, kpoint-para for others.
lapw0:alpha1:4 alpha2:4
1:alpha1:1
1:alpha1:1
1:alpha1:1
1:alpha1:1
1:alpha2:1
1:alpha2:1
1:alpha2:1
1:alpha2:1




My complier, mathlib and make options are:

cc
ifort  (intel 11.0,include mkl)
mpif90 (mpich-1.2.7)
fftw2.1.5

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:$(FOPT)
-L/home/wxfeng/intel/Compiler/11.0/069/mkl/lib/em64t -pthread
-i-static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lguide
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
-L/home/wxfeng/apps/fftw2.1.5-mpich/lib -lfftw_mpi -lfftw $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_



Whar cause this error, and how to handle? Thanks for your help!

Feng.