[Wien] Volume Optimization error

Muhammad Yaseen yaseen1911 at gmail.com
Fri Jul 22 06:27:26 CEST 2011


Please help.
I am using WIEN2K07 compiled with following options

   Current settings:
     O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_V
     L   Linker Flags:               $(FOPT) -L/opt/intel/mkl/8.0.1/lib/32
-lpthread
     P   Preprocessor flags       '-DParallel'
     R   R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_ia32 -lmkl_blas95
-lguide -lvml -pthread

Program run fine but I am getting  following error on volume otimization.

Commandline: *x optimize -c*
Program input is: *"1 5 -10 -5 0 5 10 "*

 ********************************************
   GENERATES STRUCT-FILES AND optimize.job
 PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:

 [1]  VARY VOLUME with CONSTANT RATIO A:B:C
 [2]  VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
 [3]  VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
 [4]  VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
 [5]  VARY A and C (2D-case) (tetragonal or hexagonal lattice)
 [6]  VARY A, B and C (3D-case) (orthorhombic lattice)
 [7]  VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
 [8]  VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)

 ********************************************

 NUMBER OF STRUCTURE CHANGES ?
 PLEASE ENTER VALUE            1 (IN %)
forrtl: severe (59): list-directed I/O syntax error, unit -4, file stdin
Image              PC        Routine            Line        Source
optimize           08093C28  Unknown               Unknown  Unknown
optimize           08093720  Unknown               Unknown  Unknown
optimize           08071CD9  Unknown               Unknown  Unknown
optimize           0804E7EC  Unknown               Unknown  Unknown
optimize           0804EC8F  Unknown               Unknown  Unknown
optimize           0805DA47  Unknown               Unknown  Unknown
optimize           0805D28F  Unknown               Unknown  Unknown
optimize           0804AF44  Unknown               Unknown  Unknown
optimize           0804AB09  Unknown               Unknown  Unknown
optimize           0804A21C  Unknown               Unknown  Unknown
Unknown            4E16BF2C  Unknown               Unknown  Unknown
optimize           0804A0D1  Unknown               Unknown  Unknown
0.000u 0.004s 0:00.02 0.0%	0+0k 0+0io 0pf+0w
error: command   /prog/wien2k/optimize optimize.def   failed
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110722/569927c9/attachment.htm>


More information about the Wien mailing list