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<body class='hmmessage'><div dir='ltr'>Thanks.<div>For the NMATMAX and NUME values, I am following the prompt during installation:</div><div><span style="font-size: 12pt;">"NMATMAX=10000 ==> 1GB (real) (==> cells with about 50-150 atoms/unitcell)</span></div><div><div> ==> for lapw1c: NMATMAX will be reduced internally to NMATMAX/sqrt2</div><div> ==> for lapw1_mpi: NMATMAX will be increased internally to NMATMAX*sqrt(NP)</div><div><br></div><div>NUME determines the number of states to output. As a rule of thumb one can </div><div>estimate 100 basis functions per atom in the cell and 10 occupied states per </div><div>atom, so set NUME=NMATMAX/10.</div><div>"</div><div>I have 128GB at node1 and 64GB memory at node2 . So, I assume that 32GB should be available for WIEN2k. Then 32*10000=320000, <span style="font-size: 12pt;">NUME=NMATMAX/10=32000. </span></div><div><span style="font-size: 12pt;">Is this wrong? Then, where to change this value?</span></div><div><span style="font-size: 12pt;"><br></span></div><div>Best,</div><div>WT</div><br><div><hr id="stopSpelling">Date: Mon, 2 Nov 2015 09:01:41 -0600<br>From: L-marks@northwestern.edu<br>To: wien@zeus.theochem.tuwien.ac.at<br>Subject: Re: [Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5<br><br><div dir="ltr">I am 99.9% certain that none of these is an error. The compile script will tell you if there are any at the end, these are flagged with "Error".<div><br></div><div>N.B., the values</div><div><span style="color:rgb(0,0,0);font-size:12.8px;">set value for NMATMAX=320000</span><br style="color:rgb(0,0,0);font-size:12.8px;"><span style="color:rgb(0,0,0);font-size:12.8px;">set value for NUME=32000</span><br></div><div><span style="color:rgb(0,0,0);font-size:12.8px;"><br></span></div><div><font color="#000000"><span style="font-size:12.8px;">are large, you could run into problems with these if you are running k-point parallel for larger jobs. Since you only have a 2 node cluster with 1G ethernet (?) you may be only intending to run smaller jobs in which case it will be fine. You could get an OOM (Out Of Memory) OS crash with larger jobs.</span></font></div></div><div class="ecxgmail_extra"><br><div class="ecxgmail_quote">On Mon, Nov 2, 2015 at 8:51 AM, tongwei <span dir="ltr"><<a href="mailto:weitongwei@hotmail.com" target="_blank">weitongwei@hotmail.com</a>></span> wrote:<br><blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex;">
<div>
<div dir="ltr">Dear Everyone,<br>
<br>
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.<br>
-------after save compiler options-------------------<br>
No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory.<br>
No Makefile.orig in SRC_BerryPI, leaving directory. <br>
No Makefile.orig in SRC_lib, leaving directory. <br>
No Makefile.orig in SRC_structeditor, leaving directory.<br>
No Makefile.orig in SRC_templates, leaving directory.<br>
No Makefile.orig in SRC_usersguide_html, leaving directory.<br>
No Makefile.orig in SRC_w2web, leaving directory.<br>
---------During compiling---------------------<br>
RC_BerryPI ...<br>
make: *** No rule to make target `clean'. Stop.<br>
make: *** No targets specified and no makefile found. Stop.<br>
<br>
SRC_clmcopy ...<br>
make: Circular modules.o <- modules.o dependency dropped.<br>
make: Circular reallocate.o <- modules.o dependency dropped.<br>
make: Circular reallocate.o <- reallocate.o dependency dropped.<br>
<br>
make[1]: Leaving directory `/usr/local/WIEN2k_14.2/SRC_dstart'<br>
make: *** No rule to make target `complex'. Stop.<br>
-----------------------------------<br>
<br>
Waiting for solution.<br>
Thanks!<br>
<br>
WT<br>
<br>
+++++++++++Here is my situation and installation process++++++++++++++++<br>
<br>
1. Hardware: A simple cluster with TWO DELL T760/T7600 workstations communicating through 1000M switch:
<br>
Master (node1)--- 2*Xeon E5-2690 (2*8core), 128G memory<br>
Slave (node2) ---- 2*Xeon E5-2690 v2 (2*10core), 64G memory<br>
---Installation is on Master.<br>
<div>
<div dir="ltr">2. OS: CentOS 6.5 64bit final</div>
<div dir="ltr">3. Required package installed <br>
F90 compiler ----Intel parallel_studio_xe_2013_update4 inluding ifort version 13.1.3, icc version 13.1.3, MKL, installed at /opt/intel<br>
perl 5 ---- v5.10.1 installed at /usr/bin/perl)<br>
emacs --- GNU Emacs 23.1.1 installed at /usr/bin/emacs£©<br>
ghostscript ---- v8.70 installed at /usr/bin/ghostscript) <br>
gnuplot ----- gnuplot 4.2 patchlevel 6 installed at /usr/bin/gnuplot £©<br>
www-browser ----- firefox 38.2.1 installed<br>
Tcl/Tk-Toolkit ----- tcl.x86_64/tk.x86_64 v8.5.7 installed<br>
FFTW v.2 or 3 -----Both installed with yum (fftw2-2.1.5, fftw-3.2.1), <br>
and also installed fftw3.3.4 from source through <br>
"./configure --prefix=/usr/local/fftw3.3.4 CC="icc" --enable-mpi --enable-threads"<br>
and "make", "make install" at /usr/local/fftw3.3.4 with parallel available.<br>
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<br>
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*****</div>
<div dir="ltr">Python ---- Python 2.6.6 (with numpy1.4) came with OS, <br>
Python 2.7.3 installed at /usr/local/lib/python2.7, /usr/local/bin<br>
New Numpy 1.8.0 was uninstalled, and Numpy 1.6.2 was installed with Python 2.7.3.</div>
<div dir="ltr">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)</div>
<div dir="ltr">4. Install WIEN2k_14.2 <br>
mkdir "WIEN2k_14.2" at /usr/local/<br>
copy Fccni.tar.gz TiC.tar.gz TiO2.tar.gz WIEN2k_14.2.tar to /usr/local/WIEN2k_14.2, then:</div>
<div dir="ltr"># tar -xvf WIEN2k_14.2.tar <br>
# gunzip *.gz<br>
# chmod +x ./expand_lapw<br>
# ./expand_lapw </div>
<div dir="ltr">***Everything is unpacked except Fccni.tar*****, then<br>
# tar -xf Fccni.tar</div>
<div dir="ltr"># ./siteconfig_lapw</div>
<div dir="ltr"> **********************<br>
* Specify a system *<br>
**********************<br>
Selection: I<br>
<br>
***********************<br>
* Specify compilers *<br>
***********************<br>
Your Fortran compiler will be ifort.<br>
Your C compiler will be cc.</div>
<div dir="ltr"> ******************************<br>
* Specify compiler options *<br>
******************************<br>
searching ....<br>
You have the following mkl libraries in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 :<br>
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so<br>
......<br>
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_lapack95_ilp64.a<br>
MKL_TARGET_ARCH was set to intel64<br>
The default options shown on the next screen should be ok<br>
Hit Enter to continue </div>
<div dir="ltr">Current settings:<br>
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW<br>
F FFTW options: <br>
L Linker Flags: $(FOPT) -L/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/ -pthread -i-static<br>
P Preprocessor flags '-DParallel'<br>
R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread<br>
FL FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/usr/local/fftw3_intel12_mpich3/lib<br>
S Save and Quit</div>
<div dir="ltr"> *******************************<br>
* Changing compiler options *<br>
*******************************</div>
<div dir="ltr"> changing Makefile in SRC_lib/blas_lapw<br>
changing Makefile in SRC_lib/lapack_lapw<br>
No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. (*****There are several this statement,No Makefile.orig****** )<br>
.....<br>
No Makefile.orig in SRC_BerryPI, leaving directory. <br>
......<br>
No Makefile.orig in SRC_lib, leaving directory. <br>
......<br>
No Makefile.orig in SRC_structeditor, leaving directory. <br>
......<br>
No Makefile.orig in SRC_templates, leaving directory. <br>
......<br>
No Makefile.orig in SRC_usersguide_html, leaving directory. <br>
.......<br>
No Makefile.orig in SRC_w2web, leaving directory. </div>
<div dir="ltr"> **********************************<br>
* Configure parallel execution *<br>
********************************** <br>
Shared Memory Architecture? (y/N):N<br>
If you are using mpi2 set MPI_REMOTE to 0<br>
Set MPI_REMOTE to 0 / 1: 1</div>
<div dir="ltr"> **********************************<br>
* Configure parallel execution *<br>
**********************************<br>
Remote shell (default is ssh) = ssh<br>
<br>
********************************************************<br>
You need to KNOW details about your installed MPI and FFTW )</div>
<div dir="ltr"> (y/n) y<br>
Your compiler: mpif90</div>
<div dir="ltr"><br>
Finding the required fftw2/3 mpi-files in /usr and /opt ....<br>
<br>
/usr/local/fftw3.3.4/lib/libfftw3_mpi.a<br>
could not find fftw .... (*************here I don't know why not found**********)<br>
Your present FFTW choice is: <br>
Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2): FFTW3</div>
<div dir="ltr">Present FFTWpath is: <br>
Please specify the ROOT-path of your FFTW installation (like /opt/fftw3): /usr/local/fftw3.3.4<br>
<br>
Your FFTW_LIBS are: -lfftw3_mpi -lfftw3 -L/usr/local/fftw3.3.4/lib <br>
Your FFTW_OPT are : -DFFTW3 -I/usr/local/fftw3.3.4/include <br>
<br>
is this correct? enter Y (default) or n: Y</div>
<div dir="ltr">The blacs-library depends on the version of your mpi (intelmpi, openmpi,<br>
sgimpi, others) and you have to specify the proper blacs-library<br>
in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 you have the following blacs libraries:<br>
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a<br>
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so<br>
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a<br>
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_sgimpt_lp64.a<br>
Current settings:</div>
<div dir="ltr"> FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/usr/local/fftw3.3.4/lib + -DFFTW3 -I/usr/local/fftw3.3.4/include (already set)<br>
RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
<br>
FP FPOPT(par.comp.options): $(FOPT)<br>
MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</div>
<div dir="ltr"> <br>
*******************************<br>
* Changing compiler options *<br>
*******************************<br>
changing Makefile in SRC_lapw0<br>
changing Makefile in SRC_lapw1<br>
changing Makefile in SRC_lapw2<br>
changing Makefile in SRC_hf<br>
changing Makefile in SRC_dstart<br>
changing Makefile in SRC_lapwso<br>
changing Makefile in SRC_nmr</div>
<div dir="ltr"> ***********************************<br>
* (Re-)Dimension parameters *<br>
***********************************<br>
set value for NMATMAX=320000<br>
set value for NUME=32000</div>
<div dir="ltr"> ************************************<br>
* Compile/Recompile programs *<br>
************************************</div>
<div dir="ltr"> A Compile all programs (suggested)</div>
<div dir="ltr"> Selection: A<br>
**********I watched the screen and saw a few errors in the following*****************<br>
RC_BerryPI ...<br>
make: *** No rule to make target `clean'. Stop.<br>
make: *** No targets specified and no makefile found. Stop.</div>
<div dir="ltr">SRC_clmcopy ...<br>
rm -f clmcopy.o modules.o reallocate.o struct_afm_check.o readstruct.o writestruct.o outerr.o *.mod<br>
ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW -c clmcopy.f<br>
make: Circular modules.o <- modules.o dependency dropped.<br>
make: Circular reallocate.o <- modules.o dependency dropped.<br>
make: Circular reallocate.o <- reallocate.o dependency dropped.</div>
<div dir="ltr">ifort: command line remark #10010: option '-pthread' is deprecated and will be removed in a future release. See '-help deprecated'<br>
make[1]: Leaving directory `/usr/local/WIEN2k_14.2/SRC_dstart'<br>
make: *** No rule to make target `complex'. Stop.</div>
<div dir="ltr">......<br>
Copying programs<br>
SRC_afminput/afminput<br>
......<br>
SRC_BerryPI/BerryPI<br>
cp: omitting directory `SRC_BerryPI/BerryPI'<br>
SRC_broadening/broadening<br>
.....<br>
SRC_w2w/w2w<br>
SRC_w2w/w2wc<br>
SRC_w2web/w2web<br>
cp: `SRC_w2web/w2web' and `/usr/local/WIEN2k_14.2/w2web' are the same file<br>
SRC_wplot/wplot<br>
SRC_wplot/wplotc<br>
SRC_structeditor/SRC_ncmsymmetry/ncmsymmetry<br>
SRC_structeditor/SRC_readwrite/readwrite<br>
SRC_structeditor/SRC_struct2mol/struct2mol<br>
SRC_structeditor/SRC_structgen/structgen</div>
<div dir="ltr">done.</div>
<div dir="ltr"> </div>
</div>
</div>
</div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="ecxgmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
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