[Wien] Wienncm

Hena Das hd249 at cornell.edu
Fri May 11 20:12:11 CEST 2012


Dear All,

I have compiled the code Wienncm in my machine with the following options:
SYSTEM:  generic
COMPILER : ifort
COMPILERC : cc
parallel_options : setenv USE_REMOTE 0
                              setenv MPI_REMOTE 0
                              setenv WIEN_GRANULARITY 1
Compiler options, BLAS and LAPACK :O   Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
                                                                  L   Linker Flags:            $(FOPT) -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -pthread
                                                                  P   Preprocessor flags       '-DParallel'
                                                                  R   R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide

There was no compilation error detected. I used same options to compile Wien2k as well (which is running properly). In order to check the executables I am doing a scf calculation for one of the system given in the example (febcc). I used the .struct and .inncm files as given in the example directory. I used the command runncm -cc 0.0001 -p. lapw0 executes properly,  however lapw1 gives the error:
(1) in febcc.dayfile:
>   lapw1  -ncm -p      (11:51:51) starting parallel lapw1 at Fri May 11 11:51:51 EDT 2012
->  starting parallel LAPW1 jobs at Fri May 11 11:51:51 EDT 2012
running LAPW1 in parallel mode (using .machines)
5 number_of_parallel_jobs
**  LAPW1 crashed!
3.091u 0.825s 0:08.37 46.7%     0+0k 0+0io 0pf+0w

>   stop error
(2) In lapw1.error:
  **  Error in Parallel LAPW1
  **  LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
  **  check ERROR FILES!

I tried to the same calculation for other systems too, but received the same error.
Please help me to resolve this issue.

Thank you,
Hena Das
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