[Wien] an unknown error

[Muhammad Sajjad]

thank you for your kind response. i can not understand the problem
according to your directions. it is mine fault as i am not much experienced
in Linux. i simply installed wien2k in root directory and now it is working
fine.

On Wed, Sep 19, 2012 at 1:32 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 Check the compilation. sgroup is a C program, not fortran.

 cd SRC_sgroup
 more compile.msg


 Am 18.09.2012 10:39, schrieb Muhammad Sajjad:

 Respected Group Members

 hello.

 I re-installed wien2k version 8 on a machine of type Dell Core I5 Desktop
 with operating system FEDORA17 (64 BIT) , fortran compiler

 l_fcompxe_2013.0.079.
 when i start OPT then i found error on clicking 'x sgroup' in
 initialization, and the error is

 /home/WIEN2K/w2k8/sgroup: Command not found.
 /home/WIEN2K/w2k8/sgroup: Command not found.
 diff: OPT.outputsgroup: No such file or directory
 diff: OPT.outputsgroup1: No such file or directory
 /home/WIEN2K/w2k8/sgroup: Command not found.
 0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
 error: command   /home/WIEN2K/w2k8/sgroup -wi OPT.struct -wo
 OPT.struct_sgroup  -set-TOL=0.1   failed


 I am unable to find the reason and solution to this problem. Please guide
 me in this regard.

 Thank you..


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 Peter Blaha
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 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
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[Wien] problem in executing lapw2

[Peter Blaha]

It's hard to guess. We can only see that for every second case the 
k-indices are nonsense.

As far as I see, you do k-parallel and mpi-parallel simultaneously. 
While this is fine in principle, I do not see how this will work with

MPIRUN:mpiexec _EXEC_

Where/how do you specify on how much cores do you parallelize ?
Usually, mpiexec is called automatically by mpirun, but one needs to 
specify   -np XXX somewhere ?

Does it work when you do NOT use k-parallel, but only mpi-parallel ?


Am 28.09.2012 13:31, schrieb Lionel Calmels:
 Dear Wien2k developers and users,We have tried to compile Wien2k (version 
 12.1) on a supercomputer (with Intel ifort 12.0.013 +mkl) The compilation 
 didn?t display any errors.Here are the options we choosed :current:FOPT:-FR 
 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML ?tracebackcurrent:FPOPT:-FR -mp1 
 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 
 -tracebackcurrent:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) 
 -pthreadcurrent:DPARALLEL:'-DParallel'current:R_LIBS:-lmkl_lapack95_lp64 
 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp 
 -lpthreadcurrent:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 
 -lmkl_blacs_lp64 -L/opt/software/SGI/fftw/3.3a/lib -lfftw3_mpi -lfftw3 
 $(R_LIBS) -lmpicurrent:MPIRUN:mpiexec _EXEC_
 When we tried to test a calculation that works well on other computers, we 
 got the following error :severe (41): Insufficient virtual memorysevere(179): 
 Cannot allocate array - overflow on array size calculationWe suppose it 
 happens due to unusually high (iff1,iff2,iff3) and max k 
 indices.Fe3O4.output2up_1: max k indices: 12 12 12Fe3O4.output2up_2: max k 
 indices: 196607 196607 196607Fe3O4.output2up_3: max k indices: 12 12 
 12Fe3O4.output2up_4: max k indices: 262143 262143 262143Fe3O4.output2up_5: 
 max k indices: 196608 196608 196608Fe3O4.output2up_6: max k indices: 196607 
 196607 196607Fe3O4.output2up_7: max k indices: 13 13 13Fe3O4.output2up_8: max 
 k indices: 196608 196608 196608Fe3O4.output2up_1: n,iff1,iff2,iff3 2085 54 54 
 54Fe3O4.output2up_2: n,iff1,iff2,iff3 2095 787320 787320 
 787320Fe3O4.output2up_3: n,iff1,iff2,iff3 2097 54 54 54Fe3O4.output2up_4: 
 n,iff1,iff2,iff3 2085 1049760 1049760 1049760Fe3O4.output2up_5: 
 n,iff1,iff2,iff3 2126 787320 787320 787320Fe3O4.output2up_6!
 : n,iff1
,iff2,iff3 2108 787320 787320 787320Fe3O4.output2up_7: n,iff1,iff2,iff3 2102 60 
60 60Fe3O4.output2up_8: n,iff1,iff2,iff3 2114 787320 787320 787320This only 
happens when running a k-points parallelization (and not for a sequential 
calculation on 1 core).
 If somebody has any suggestions to solve this problem, it would be really 
 appreciate.
 Best wishes
 Lionel CalmelsCEMES-Toulouse
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671