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<font face="Times New Roman">How did you recompile?<br>
<br>
</font><font face="Times New Roman">Using sitconfig:<br>
</font><br>
<font face="Times New Roman">username@computername:~/Desktop$ cd
$WIENROOT<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
<br>
*********************************************************<br>
* W I E N *<br>
* site configuration *<br>
*********************************************************<br>
...<br>
D Dimension Parameters<br>
...<br>
<br>
Selection: D<br>
<br>
***********************************************************************<br>
* (Re-)Dimension
parameters *<br>
***********************************************************************<br>
<br>
...<br>
<br>
Change parameters in:<br>
<br>
1 lapw1 (e.g. NMATMAX, NUME)<br>
A all programs (usually not necessary)<br>
<br>
Q to quit<br>
<br>
Selection: A<br>
PARAMETER (NMATMAX= 19000)<br>
PARAMETER (NUME= 6000)<br>
<br>
Which parameter to change? (q to quit): NMATMAX<br>
<br>
<br>
set value for NMATMAX=40000</font><br>
<font face="Times New Roman">...<br>
<br>
The present values are:<br>
PARAMETER (NMATMAX= 40000)<br>
PARAMETER (NUME= 6000)<br>
<br>
Change parameters in:<br>
<br>
1 lapw1 (e.g. NMATMAX, NUME)<br>
A all programs (usually not necessary)<br>
<br>
Q to quit<br>
<br>
Selection: Q<br>
</font><br>
<font face="Times New Roman">
*********************************************************<br>
* W I E N *<br>
* site configuration *<br>
*********************************************************<br>
<br>
...<br>
R Compile/Recompile<br>
...<br>
<br>
Selection: R<br>
<br>
***********************************************************************<br>
* Compile/Recompile
programs *<br>
***********************************************************************<br>
<br>
M Compile programs with modified parameters<br>
A Compile all programs<br>
S Select program<br>
<br>
Q Quit<br>
<br>
Selection: M<br>
</font><br>
...<br>
<font face="Times New Roman">Compile time errors (if any) were:<br>
<- Should
be blank lines here showing no compiler errors. <br>
<br>
Check file compile.msg in the corresponding SRC_* directory
for the <br>
compilation log and more info on any compilation problem.<br>
</font><br>
<font face="Times New Roman">or do navigate to the lapw1 directory
and do:<br>
<br>
</font><font face="Times New Roman">username@computername:~/Desktop$
cd $WIENROOT/SRC_lapw1<br>
username@computername:~/WIEN2k/SRC_lapw1$ make clean<br>
username@computername:~/WIEN2k/SRC_lapw1$ make all<br>
username@computername:~/WIEN2k/SRC_lapw1$ cp lapw1 lapw1c
lapw1_mpi lapw1c_mpi ..<br>
</font><br>
<font face="Times New Roman">Are there WIEN2k installation files at
more than one location on your system? Is the system using the
one you expect? For example, maybe do:</font><br>
<br>
<font face="Times New Roman"><font face="Times New Roman">username@computername:~/Desktop$
which lapw1<br>
</font></font>
<p><font face="Times New Roman">Does the output show it pointing
your lapw1 file or to a different one installed on the cluster?<br>
</font></p>
<div class="moz-cite-prefix">On 11/5/2017 7:26 AM, sandeep Kumar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAG4N5y=3pH7v0yQ5aj+YYzVEFjoWoQAsNTvQybPht3C+MzB3CA@mail.gmail.com">
<div dir="ltr">Dear Professor Peter Blaha and WIEN2k users,
<div><br>
</div>
<div>According to your suggestion, I have changed NMATMAX value
and recompile it but still, I am facing the same problem.</div>
<div><br>
</div>
<div>These are the details which I have used during
installations of WIEN2k_17.1 version:</div>
<div><br>
</div>
<div>WIEN_2K COMPLIER:</div>
<div><br>
</div>
<div>
<div>fortran:ifort</div>
<div>c:icc</div>
<div>parallel:mpiifort<br>
</div>
<div><br>
</div>
<div>WIEN2k_OPTIONS<br>
</div>
<div><br>
</div>
<div>current:FOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include<br>
</div>
<div>current:FPOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include</div>
<div>current:LDFLAGS:$(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread</div>
<div>current:DPARALLEL:'-DParallel'</div>
<div>current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread</div>
<div>current:FFTWROOT:/home/qnt/sandeep/fftw/</div>
<div>current:FFTW_VERSION:FFTW3</div>
<div>current:FFTW_LIB:lib</div>
<div>current:FFTW_LIBNAME:fftw3</div>
<div>current:LIBXCROOT:/home/qnt/sandeep/libxc/</div>
<div>current:LIBXC_FORTRAN:xcf03</div>
<div>current:LIBXC_LIBNAME:xc</div>
<div>current:SCALAPACKROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/</div>
<div>current:SCALAPACK_LIBNAME:mkl_scalapack_lp64</div>
<div>current:BLACSROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/</div>
<div>current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64</div>
<div>current:ELPAROOT:</div>
<div>current:ELPA_VERSION:</div>
<div>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_</div>
<div>current:CORES_PER_NODE:1</div>
<div>current:MKL_TARGET_ARCH:intel64</div>
<div><br>
</div>
<div><br>
</div>
<div><span style="font-size:12.8px"> $WIENROOT/SRC_lapw1/param.inc:</span></div>
<div><br>
</div>
<div>
<div>!</div>
<div>! Constant parameter definition</div>
<div>!</div>
<div> INTEGER LMAX, LMMX, LOMAX,
restrict_output</div>
<div> INTEGER NATO, NDIF, NKPTSTART,
NMATMAX, NRAD</div>
<div> INTEGER NSYM, NUME,NVEC1, NVEC2, NVEC3</div>
<div> INTEGER
NWAV,NMATIT,NUMEIT,HB,NMATBL,nloat</div>
<div> PARAMETER (LMAX= 13)</div>
<div> PARAMETER (LMMX= 120)</div>
<div> PARAMETER (LOMAX= 3)</div>
<div> PARAMETER (NKPTSTART= 100)</div>
<div> PARAMETER (NMATMAX= 40000)</div>
<div> PARAMETER (NRAD= 881)</div>
<div> PARAMETER (NSYM= 48)</div>
<div> PARAMETER (NUME= 8000)</div>
<div> PARAMETER (NVEC1= 35)</div>
<div> PARAMETER (NVEC2= 35)</div>
<div> PARAMETER (NVEC3= 95)</div>
<div>! PARAMETER (nloat= 60) ! should be
3 for only one LO</div>
<div> PARAMETER (RESTRICT_OUTPUT= 9999) ! 1
for mpi with less output-files</div>
<div>~</div>
</div>
<div>I have also got the file parallel_option which has the
contains below:</div>
<div><br>
</div>
<div>
<div>setenv TASKSET "no"</div>
<div>if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0</div>
<div>if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0</div>
<div>setenv WIEN_GRANULARITY 1</div>
<div>setenv DELAY 0.1</div>
<div>setenv SLEEPY 1</div>
<div>setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile
_HOSTS_ _EXEC_"</div>
<div>setenv CORES_PER_NODE 1</div>
<div>~</div>
</div>
<div><br>
</div>
<div>Our cluster memory is 132 GB. We have 33 compute nodes
and 592 compute cores.</div>
<div><br>
</div>
<div>Please correct me if I am wrong in terms of parallel
installation as well as NMATMAX. Please suggest me so that I
could get rid of this problem. I would be thankful.</div>
<div><br>
</div>
<div>Thanks<br>
</div>
<div><br>
</div>
<div>Sandeep Kumar</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">Dr. Sandeep Kumar,
Post-doc
<div>
<div><span
style="font-size:12.8px">Department
of Chemistry,</span></div>
<div><span
style="font-size:12.8px">The
Lise Meitner-Minerva Center
for Computational Quantum
Chemistry &</span></div>
<div><span
style="font-size:12.8px">The
Institute for </span><span
style="font-size:12.8px">Nanotechnology
and Advanced Materials, </span></div>
<div><span
style="font-size:12.8px">Bar-Ilan
University, Ramat-Gan 52900,
Israel</span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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