[Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5

tongwei weitongwei at hotmail.com
Mon Nov 2 15:51:42 CET 2015 

Dear Everyone,

During installing WIEN2k_14.2, I watched the screen and saw a few errors in the following.  I am not sure it is OK or not.
-------after save compiler options-------------------
No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory.
No Makefile.orig in SRC_BerryPI, leaving directory. 
No Makefile.orig in SRC_lib, leaving directory. 
No Makefile.orig in SRC_structeditor, leaving directory.
No Makefile.orig in SRC_templates, leaving directory.
 No Makefile.orig in SRC_usersguide_html, leaving directory.
No Makefile.orig in SRC_w2web, leaving directory.
---------During compiling---------------------
RC_BerryPI ...
make: *** No rule to make target `clean'.  Stop.
make: *** No targets specified and no makefile found.  Stop.

SRC_clmcopy ...
make: Circular modules.o <- modules.o dependency dropped.
make: Circular reallocate.o <- modules.o dependency dropped.
make: Circular reallocate.o <- reallocate.o dependency dropped.

make[1]: Leaving directory `/usr/local/WIEN2k_14.2/SRC_dstart'
make: *** No rule to make target `complex'.  Stop.
-----------------------------------

Waiting for solution.
Thanks!

WT

+++++++++++Here is my situation and installation process++++++++++++++++

1. Hardware: A simple cluster with TWO DELL T760/T7600 workstations communicating through 1000M switch: 
Master (node1)--- 2*Xeon E5-2690 (2*8core), 128G memory
Slave (node2) ---- 2*Xeon E5-2690 v2 (2*10core), 64G memory
---Installation is on Master.
2. OS: CentOS 6.5 64bit final3. Required package installed 
F90 compiler ----Intel parallel_studio_xe_2013_update4 inluding ifort version 13.1.3, icc version 13.1.3, MKL, installed at /opt/intel
perl 5  ---- v5.10.1 installed at  /usr/bin/perl)
emacs --- GNU Emacs 23.1.1 installed at /usr/bin/emacs）
ghostscript ---- v8.70 installed at /usr/bin/ghostscript) 
gnuplot ----- gnuplot 4.2 patchlevel 6 installed at /usr/bin/gnuplot ）
www-browser ----- firefox 38.2.1 installed
Tcl/Tk-Toolkit ----- tcl.x86_64/tk.x86_64 v8.5.7 installed
FFTW v.2 or 3 -----Both installed with yum (fftw2-2.1.5, fftw-3.2.1), 
                  and also installed fftw3.3.4 from source through 
                  "./configure --prefix=/usr/local/fftw3.3.4 CC="icc" --enable-mpi --enable-threads"
                  and "make", "make install" at /usr/local/fftw3.3.4 with parallel available.
MPI+SCALAPACK -----Yum installed mpich-3.1-4, openmpi-1.8.1, scalapack-common-2.0.2, scalapack-openmpi-2.0.2,scalapack-mpich-2.0.2,blacs-common-2.0.2,blacs-mpich-2.0.2, blacs-openmpi-2.0.2
                   Also mpich-3.1 was installed from source  at /usr/local/mpich3_intel13 (compiled with ifort13 and icc13 compiler)****This mpich path is indicated in the bashrc and profile*****Python ---- Python 2.6.6 (with numpy1.4) came with OS, 
            Python 2.7.3 installed at /usr/local/lib/python2.7, /usr/local/bin
            New Numpy 1.8.0 was uninstalled, and Numpy 1.6.2 was installed with Python 2.7.3.Intel MKL-fft ----Intel MKL-fft was compiled through "make libintel64 F=intel precision=MKL_DOUBLE" at /opt/intel/mkl/interfaces/xxxxx (xxxx=fftw2xc  fftw2xf  fftw3xc fftw3xf)4. Install WIEN2k_14.2  
mkdir "WIEN2k_14.2" at /usr/local/
copy Fccni.tar.gz  TiC.tar.gz  TiO2.tar.gz  WIEN2k_14.2.tar to /usr/local/WIEN2k_14.2, then:# tar -xvf WIEN2k_14.2.tar 
# gunzip *.gz
# chmod +x ./expand_lapw
# ./expand_lapw ***Everything is unpacked except Fccni.tar*****, then
# tar -xf Fccni.tar# ./siteconfig_lapw   **********************
   *  Specify a system  *
   **********************
 Selection: I
 
   ***********************
   *  Specify compilers  *
   ***********************
Your Fortran compiler will be ifort.
Your C compiler will be cc.   ******************************
   *  Specify compiler options  *
   ******************************
searching ....
You have the following mkl libraries in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 :
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so
......
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_lapack95_ilp64.a
MKL_TARGET_ARCH was set to intel64
The default options shown on the next screen should be ok
Hit Enter to continue Current settings:
 O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW
 F   FFTW options:            
 L   Linker Flags:            $(FOPT) -L/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/ -pthread -i-static
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
 FL  FFTW_LIBS:               -lfftw3_mpi -lfftw3 -L/usr/local/fftw3_intel12_mpich3/lib
 S   Save and Quit  *******************************
   *  Changing compiler options  *
   *******************************    changing Makefile in SRC_lib/blas_lapw
    changing Makefile in SRC_lib/lapack_lapw
    No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory.  (*****There are several this statement,No Makefile.orig****** )
    .....
    No Makefile.orig in SRC_BerryPI, leaving directory.    
    ......
    No Makefile.orig in SRC_lib, leaving directory. 
    ......
    No Makefile.orig in SRC_structeditor, leaving directory.  
    ......
    No Makefile.orig in SRC_templates, leaving directory.  
    ......
    No Makefile.orig in SRC_usersguide_html, leaving directory.  
   .......
    No Makefile.orig in SRC_w2web, leaving directory.    **********************************
   *  Configure parallel execution  *
   **********************************  
  Shared Memory Architecture? (y/N):N
  If you are using mpi2 set MPI_REMOTE to 0
  Set MPI_REMOTE to  0 / 1: 1   **********************************
   *  Configure parallel execution  *
   **********************************
     Remote shell (default is ssh) = ssh
  
 ********************************************************
     You need to KNOW details about your installed  MPI and FFTW )   (y/n) y
      Your compiler: mpif90
 Finding the required fftw2/3 mpi-files in /usr and /opt ....
 
/usr/local/fftw3.3.4/lib/libfftw3_mpi.a
could not find fftw ....           (*************here I don't know why not found**********)
Your present FFTW choice is:   
Please specify whether you want to use FFTW3 (default) or FFTW2  (FFTW3 / FFTW2): FFTW3Present FFTWpath is:  
Please specify the ROOT-path of your FFTW installation (like /opt/fftw3): /usr/local/fftw3.3.4
 
Your FFTW_LIBS are: -lfftw3_mpi -lfftw3 -L/usr/local/fftw3.3.4/lib 
Your FFTW_OPT are : -DFFTW3 -I/usr/local/fftw3.3.4/include 
 
is this correct? enter Y (default) or n: YThe blacs-library depends on the version of your mpi (intelmpi, openmpi,
sgimpi, others) and you have to specify the proper blacs-library
in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 you have the following blacs libraries:
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_sgimpt_lp64.a
   Current settings:     FFTW_LIB + FFTW_OPT    : -lfftw3_mpi -lfftw3 -L/usr/local/fftw3.3.4/lib  +  -DFFTW3 -I/usr/local/fftw3.3.4/include (already set)
     RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) 
     FP  FPOPT(par.comp.options): $(FOPT)
     MP  MPIRUN commando        : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ 
   *******************************
   *  Changing compiler options  *
   *******************************
    changing Makefile in SRC_lapw0
    changing Makefile in SRC_lapw1
    changing Makefile in SRC_lapw2
    changing Makefile in SRC_hf
    changing Makefile in SRC_dstart
    changing Makefile in SRC_lapwso
    changing Makefile in SRC_nmr   ***********************************
   *    (Re-)Dimension parameters    *
   ***********************************
set value for NMATMAX=320000
set value for NUME=32000   ************************************
   *    Compile/Recompile programs    *
   ************************************      A   Compile all programs (suggested)      Selection: A
**********I watched the screen and saw a few errors in the following*****************
RC_BerryPI ...
make: *** No rule to make target `clean'.  Stop.
make: *** No targets specified and no makefile found.  Stop.SRC_clmcopy ...
rm  -f clmcopy.o modules.o  reallocate.o struct_afm_check.o readstruct.o writestruct.o outerr.o  *.mod
ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW   -c clmcopy.f
make: Circular modules.o <- modules.o dependency dropped.
make: Circular reallocate.o <- modules.o dependency dropped.
make: Circular reallocate.o <- reallocate.o dependency dropped.ifort: command line remark #10010: option '-pthread' is deprecated and will be removed in a future release. See '-help deprecated'
make[1]: Leaving directory `/usr/local/WIEN2k_14.2/SRC_dstart'
make: *** No rule to make target `complex'.  Stop.......
Copying programs
  SRC_afminput/afminput
  ......
  SRC_BerryPI/BerryPI
cp: omitting directory `SRC_BerryPI/BerryPI'
  SRC_broadening/broadening
  .....
  SRC_w2w/w2w
  SRC_w2w/w2wc
  SRC_w2web/w2web
cp: `SRC_w2web/w2web' and `/usr/local/WIEN2k_14.2/w2web' are the same file
  SRC_wplot/wplot
  SRC_wplot/wplotc
  SRC_structeditor/SRC_ncmsymmetry/ncmsymmetry
  SRC_structeditor/SRC_readwrite/readwrite
  SRC_structeditor/SRC_struct2mol/struct2mol
  SRC_structeditor/SRC_structgen/structgendone.            		 	   		  
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