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<DIV><FONT face=Arial size=2>Amin,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>In addition to Axel's suggustions, you may need to
add -D__MPI option too.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Huiqun</FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>----- Original Message ----- </DIV>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=babazade@gmail.com href="mailto:babazade@gmail.com">Amin
Babazadeh</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Sunday, December 10, 2006 10:04
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Pw_forum] use doual
core</DIV>
<DIV><BR></DIV>
<DIV>Dear friends</DIV>
<DIV>I am so sorry for this but i couldn't solve my problem.</DIV>
<DIV>i installed lam 7.1.2 in my computer and i didn't change the installation
PATH.</DIV>
<DIV>after that i configure the espresso.this file has been made.</DIV>
<P># make.sys. Generated from <A
href="http://make.sys.in">make.sys.in</A> by configure.</P>
<P># compilation rules</P>
<P>.SUFFIXES :<BR>.SUFFIXES : .o .c .f .f90</P>
<P># most fortran compilers can directly preprocess c-like directives:
use<BR># $(MPIF90) $(F90FLAGS) -c $<<BR># if explicit preprocessing
by the C preprocessor is needed, use:<BR># $(CPP) $(CPPFLAGS) $< -o
$*.F90 <BR># $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o<BR># remember the
tabulator in the first column !!!</P>
<P>.f90.o:<BR> $(MPIF90) $(F90FLAGS) -c $<</P>
<P># .f.o and .c.o: do not modify</P>
<P>.f.o:<BR> $(F77) $(FFLAGS) -c $<</P>
<P>.c.o:<BR> $(CC) $(CFLAGS) -c $<</P>
<P><BR># DFLAGS = precompilation options (possible arguments to -D and
-U)<BR># used by
the C compiler and preprocessor<BR># FDFLAGS = as DFLAGS, for the f90
compiler<BR># See include/defs.h.README for a list of options and their
meaning <BR># With the exception of IBM xlf, FDFLAGS = $(DFLAGS)<BR># For IBM
xlf, FDFLAGS is the same as DFLAGS with separating commas </P>
<P>DFLAGS = -D__INTEL
-D__FFTW
-D__USE_INTERNAL_FFTW<BR>FDFLAGS =
$(DFLAGS)</P>
<P># IFLAGS = how to locate directories where files to be included are<BR># In
most cases, IFLAGS = -I../include<BR># If loading an external FFTW library,
add the location of FFTW include files</P>
<P>IFLAGS = -I../include </P>
<P># MODFLAGS = flag used by f90 compiler to locate modules<BR># You need to
search for modules in ./, in ../iotk/src, in ../Modules<BR># Some applications
also neeed modules in ../PW, ../PH, ../CPV</P>
<P>MODFLAGS = -I./
-I../Modules -I../iotk/src
\<BR>
-I../PW -I../PH -I../CPV</P>
<P># Compilers: fortran-90, fortran-77, C<BR># If a parallel compilation is
desired, MPIF90 should be a fortran-90 <BR># compiler that produces
executables for parallel execution using MPI<BR># (such as for instance
mpif90, mpf90, mpxlf90,...); <BR># otherwise, an ordinary fortran-90 compiler
(f90, g95, xlf90, ifort,...)<BR># If you have a parallel machine but no
suitable candidate for MPIF90,<BR># try to specify the directory containing
"mpif.h" in IFLAGS <BR># and to specify the location of MPI libraries in
MPI_LIBS</P>
<P>MPIF90 =
ifort<BR>#F90 =
ifort<BR>CC
= cc<BR>F77
= ifort</P>
<P># C preprocessor and preprocessing flags - for explicit preprocessing,
<BR># if needed (see the compilation rules above)<BR># preprocessing flags
must include DFLAGS and IFLAGS</P>
<P>CPP =
cpp<BR>CPPFLAGS = -P -traditional
$(DFLAGS) $(IFLAGS)</P>
<P># compiler flags: C, F90, F77<BR># C flags must include DFLAGS and
IFLAGS<BR># F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with
appropriate syntax</P>
<P>CFLAGS = -O3 $(DFLAGS)
$(IFLAGS)<BR>F90FLAGS = $(FFLAGS)
-nomodule -fpp $(FDFLAGS) $(IFLAGS)
$(MODFLAGS)<BR>FFLAGS = -O2
-tpp6 -assume byterecl</P>
<P># compiler flags without optimization for fortran-77<BR># the latter is
NEEDED to properly compile dlamch.f, used by lapack</P>
<P>FFLAGS_NOOPT = -O0 -assume byterecl</P>
<P># Linker and linker-specific flags (if any)<BR># Typically LD coincides
with F90 or MPIF90 - not actually used</P>
<P>#
LD =
ifort<BR>LDFLAGS = </P>
<P># External Libraries (if any) : blas, lapack, fft, MPI</P>
<P># If you have nothing better, use the local copy : ../flib/blas.a</P>
<P>BLAS_LIBS = ../flib/blas.a</P>
<P># The following lapack libraries will be available in flib/ :<BR>#
../flib/lapack.a : contains all needed routines<BR># ../flib/lapack_atlas.a:
only routines not present in the Atlas library<BR># For IBM machines with
essl: load essl BEFORE lapack ! <BR># remember that LAPACK_LIBS precedes
BLAS_LIBS in loading order</P>
<P>LAPACK_LIBS = ../flib/lapack.a</P>
<P># nothing needed here if the the internal copy of FFTW is compiled<BR>#
(needs -D__FFTW -D__USE_INTERNAL_FFTW in DFLAGS)</P>
<P>FFT_LIBS = </P>
<P># For parallel execution, the correct path to MPI libraries must<BR># be
specified in MPI_LIBS (except for IBM if you use mpxlf)</P>
<P>MPI_LIBS = </P>
<P># IBM-specific: MASS libraries, if available and if -D__MASS is defined in
FDFLAGS</P>
<P>MASS_LIBS = </P>
<P># pgplot libraries (used by some post-processing tools)</P>
<P>PGPLOT_LIBS = </P>
<P># ar command and flags - for most architectures: AR = ar, ARFLAGS =
ruv<BR># ARFLAGS_DYNAMICS is used in iotk to produce a dynamical library,<BR>#
for Mac OS-X with PowerPC and xlf compiler. In all other cases<BR>#
ARFLAGS_DYNAMICS = $(ARFLAGS) </P>
<P>AR
= ar<BR>ARFLAGS =
ruv<BR>ARFLAGS_DYNAMIC= ruv</P>
<P># ranlib command. If ranlib is not needed (it isn't in most cases) use<BR>#
RANLIB = echo</P>
<P>RANLIB = ranlib</P>
<P># all internal and external libraries - do not modify</P>
<P>LIBOBJS = ../flib/ptools.a
../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a<BR>LIBS
= $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS)
$(PGPLOT_LIBS)</P>
<P>i saw that for mpif90 and F77, ifort compiler want to use so i change
all of them to mpif77. and i compiled <A href="http://it.by">it.by</A> doing
that i could use both of my computer's cpu but this error was hapen at the end
of my runs. </P>
<P>It seems that [at least] one of the processes that was started
with<BR>mpirun did not invoke MPI_INIT before quitting (it is possible
that<BR>more than one process did not invoke MPI_INIT -- mpirun was
only<BR>notified of the first one, which was on node n0). </P>
<P>mpirun can *only* be used with MPI programs (i.e., programs that<BR>invoke
MPI_INIT and MPI_FINALIZE). You can use the "lamexec" program<BR>to run
non-MPI programs over the lambooted
nodes.<BR>-----------------------------------------------------------------------------
<BR>forrtl: error (78): process killed (SIGTERM)<BR>mpirun failed with exit
status 252<BR></P>
<DIV> </DIV>
<DIV>my computer run both of cpus but he didn't share kpoint he only do the
same job with both cpus.</DIV>
<DIV>please help me i really confused why it happended.</DIV>
<DIV>sincerely yours</DIV>
<DIV><BR><BR> </DIV>
<DIV><SPAN class=gmail_quote>On 12/2/06, <B class=gmail_sendername>Amin
Babazadeh</B> <<A
href="mailto:babazade@gmail.com">babazade@gmail.com</A>> wrote:</SPAN>
<BLOCKQUOTE class=gmail_quote
style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear
Dr.Zhou and kohlmeyer <BR>Thanks a lot for your helps. i will try to do your
recommendation.<BR>Sincerely yours <BR>amin
<DIV><SPAN class=e id=q_10f4351f4ecd8c2f_1><BR><BR>
<DIV><SPAN class=gmail_quote>On 12/2/06, <B class=gmail_sendername>Huiqun
Zhou</B> < <A onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:hqzhou@nju.edu.cn" target=_blank>hqzhou@nju.edu.cn</A>>
wrote: </SPAN>
<BLOCKQUOTE class=gmail_quote
style="PADDING-LEFT: 1ex; MARGIN: 0pt 0pt 0pt 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid">
<DIV bgcolor="#ffffff">
<DIV><FONT face=Arial size=2>Amin,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Sorry, I was out of the town and had no
access to my e-mail.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>1. You can use anyone of MPI implemetations.
But I recommend Intel MPI-2 because it's an</FONT></DIV>
<DIV><FONT face=Arial size=2> installable binary, it saves you as a
beginner a lot of time. If you cannot</FONT><FONT face=Arial size=2> get a
copy of that, </FONT></DIV>
<DIV><FONT face=Arial size=2> use OpenMPI, a successor of
LAM/MPI.</FONT></DIV>
<DIV><FONT face=Arial size=2>2. Basically, when you recompile MPI, you can
add --prefix=/your/favourite/place to configure</FONT></DIV>
<DIV><FONT face=Arial size=2>3. You need C compiler to compile
MPI. You need </FONT><FONT face=Arial size=2>gcc too. I
compiled MPI with icc + ifort.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Good luck!</FONT></DIV><SPAN>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Huiqun</FONT> </DIV>
<DIV> </DIV></SPAN>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(0,0,0) 2px solid; MARGIN-RIGHT: 0px"><SPAN>
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal">-----
Original Message ----- </DIV>
<DIV
style="BACKGROUND: rgb(228,228,228) 0% 50%; FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>From:</B>
<A title=babazade@gmail.com
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:babazade@gmail.com" target=_blank>Amin Babazadeh</A> </DIV>
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>To:</B>
<A title=pw_forum@pwscf.org
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:pw_forum@pwscf.org" target=_blank>pw_forum@pwscf.org</A>
</DIV></SPAN>
<DIV><SPAN>
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>Sent:</B>
Thursday, November 30, 2006 3:17 PM</DIV>
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>Subject:</B>
Re: [Pw_forum] use doual core</DIV>
<DIV><BR> </DIV>
<DIV>Thanks a lot for your answers.but until yet i couldn't solve my
problem.I confused about mpi. there are three kind of mpi in the
Internet (lam/mpi,openmpi,mpich) i don't know which one of them i should
install.</DIV>
<DIV>about making the environment i should say that i am beginner in
using Linux so i use the ./configure commend and i didn't change any
path because i don't know how i should do it.</DIV>
<DIV>i will appreciate if answer my question?</DIV>
<DIV>1-which mpi do i need for my job?</DIV>
<DIV>2-how could i change the path?</DIV>
<DIV>3-is ifort compiler enough for installing mpi package?<BR>Thanks a
lot<BR> </DIV>
<DIV><SPAN class=gmail_quote>On 11/27/06, <B
class=gmail_sendername>Huiqun Zhou</B> <<A
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:hqzhou@nju.edu.cn" target=_blank>hqzhou@nju.edu.cn</A>>
wrote: </SPAN>
<BLOCKQUOTE class=gmail_quote
style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid">
<DIV bgcolor="#ffffff">
<DIV><FONT face=Arial size=2>Have you set up you environment for using
one the mpi libraries you installed in .bashrc?</FONT></DIV>
<DIV><FONT face=Arial size=2>For example, for openmpi you need to set
following in your .bashrc if you are using bash</FONT></DIV>
<DIV><FONT face=Arial size=2>as your shell:</FONT></DIV>
<DIV><FONT face=Arial size=2>...</FONT></DIV>
<DIV><FONT face=Arial size=2>export
PATH=/opt/openmpi/bin:$PATH</FONT></DIV>
<DIV><FONT face=Arial size=2>export
LD_LIBRARY_PATH=/opt/openmpi/lib:$LD_LIBRARY_PATH</FONT></DIV>
<DIV><FONT face=Arial size=2>...</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Note: you need to replace /opt/openmpi
with the path of your installation.</FONT></DIV><SPAN>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Huiqun Zhou</FONT></DIV></SPAN>
<DIV><SPAN>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(0,0,0) 2px solid; MARGIN-RIGHT: 0px">
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal">-----
Original Message ----- </DIV>
<DIV
style="BACKGROUND: rgb(228,228,228) 0% 50%; FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>From:</B>
<A title=babazade@gmail.com
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:babazade@gmail.com" target=_blank>Amin Babazadeh</A>
</DIV>
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>To:</B>
<A title=pw_forum@pwscf.org
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:pw_forum@pwscf.org"
target=_blank>pw_forum@pwscf.org</A> </DIV>
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>Sent:</B>
Sunday, November 26, 2006 6:11 PM</DIV>
<DIV
style="FONT: 10pt arial; font-size-adjust: none; font-stretch: normal"><B>Subject:</B>
Re: [Pw_forum] use doual core</DIV>
<DIV><BR> </DIV>
<DIV>Dear Dr.Kohlmeyer</DIV>
<DIV>Thanks a lot for your help.I did what you said.i installed
</DIV>
<DIV>fftw-3.1.2.tar</DIV>
<DIV>lam-7.1.2.tar</DIV>
<DIV>mpich2-1.0.4p1.tar</DIV>
<DIV>openmpi-1.1.2.tar</DIV>
<DIV> on fedora core 5 and after that i configure the espresso
but this error was written</DIV>
<DIV> </DIV>
<DIV>WARNING: the following problems were detected:</DIV>
<P> unsupported C/Fortran compilers
combination:<BR> CC=mpicc, F77=mpif77, F90=mpif90</P>
<DIV>you may not be able to compile this program.</DIV>
<DIV>i don't know what this problem means.would you please help
me.</DIV>
<DIV>Thanks a lot</DIV>
<DIV><BR><BR> </DIV>
<DIV><SPAN class=gmail_quote>On 11/22/06, <B
class=gmail_sendername>Axel Kohlmeyer</B> <<A
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:akohlmey@cmm.chem.upenn.edu"
target=_blank>akohlmey@cmm.chem.upenn.edu </A>> wrote:</SPAN>
<BLOCKQUOTE class=gmail_quote
style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid">On
11/22/06, Amin Babazadeh <<A
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:babazade@gmail.com" target=_blank>
babazade@gmail.com</A>> wrote:<BR>> dear users <BR>> I
use a computer with a dual core CPU.but my problem is that when i
run a<BR>> program only one of the CPU work but i like to share
the work (solving k<BR>> points) between cpus. <BR>> I think
that i should install the parallel pwscf but when i run the
<BR>> ./configure only single pwscf installed.<BR><BR>you have
to install an MPI package (e.g. LAM/MPI, OpenMPI, MPICH) <BR>first
and then configure/compile quantum espresso with parallel support
<BR>as explained in the provided installation instructions.
<BR><BR>please make sure that your MPI package is compatible with
or compiled<BR>for the fortran compiler you want to use to
compiled quantum espresso with. <BR>precompiled packages may be
compiled for a different compiler and thus <BR>need special flags
or environment variables set to use the compiler of<BR>your
choice.<BR><BR>axel.<BR><BR>> would you please tell me or give
me a document that solve my problem. <BR>><BR>><BR>>
--<BR>> AMIN
<BR><BR><BR>--<BR>=======================================================================<BR>Axel
Kohlmeyer <A
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:akohlmey@cmm.chem.upenn.edu"
target=_blank>akohlmey@cmm.chem.upenn.edu</A> <A
onclick="return top.js.OpenExtLink(window,event,this)"
href="http://www.cmm.upenn.edu/"
target=_blank>http://www.cmm.upenn.edu</A><BR>Center for Molecular
Modeling -- University of Pennsylvania
<BR>Department of Chemistry, 231 S.34th Street, Philadelphia, PA
19104-6323<BR>tel: 1-215-898-1582, fax:
1-215-573-6233, office-tel: 1-215-898-5425
<BR>=======================================================================
<BR>If you make something idiot-proof, the universe creates a
better
idiot.<BR>_______________________________________________<BR>Pw_forum
mailing list <BR><A
onclick="return top.js.OpenExtLink(window,event,this)"
href="mailto:Pw_forum@pwscf.org"
target=_blank>Pw_forum@pwscf.org</A><BR><A
onclick="return top.js.OpenExtLink(window,event,this)"
href="http://www.democritos.it/mailman/listinfo/pw_forum"
target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR></BLOCKQUOTE></DIV><BR><BR
clear=all><BR>-- <BR>AMIN
</BLOCKQUOTE></SPAN></DIV></DIV></BLOCKQUOTE></DIV><BR><BR
clear=all><BR>-- <BR>AMIN
</SPAN></DIV></BLOCKQUOTE></DIV></BLOCKQUOTE></DIV><BR><BR
clear=all><BR></SPAN></DIV>-- <BR><SPAN class=sg>AMIN
</SPAN></BLOCKQUOTE></DIV><BR><BR clear=all><BR>-- <BR>AMIN
</BLOCKQUOTE></BODY></HTML>