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<DIV><FONT face=Arial size=2>Dear PWSCF Users,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Kindly, I am trying to find out how to compile
PWSCF for parallel execution. </FONT></DIV>
<DIV><FONT face=Arial size=2>My system is RedHat10+ifort8+mkl70. The MPI package
is already installed so that the "lamboot" command works well.</FONT></DIV>
<DIV><FONT face=Arial size=2>However, running the "./configure" script does not
find suitable conditions for parallel processing.</FONT></DIV>
<DIV><FONT face=Arial size=2>I added "-lmpi" in LIBS and did other changes
in "make.sys":</FONT></DIV>
<DIV><FONT face=Arial size=2>-------------------</FONT></DIV>
<DIV><FONT face=Arial size=2># make.sys. Generated from make.sys.in by
configure.<BR>CC
= icc<BR>CCFLAGS = -O3 $(DFLAGS)
$(IFLAGS)<BR># See include/machine.h.README for a list of precompilation
options<BR># (possible arguments to -D or -U) and their
meaning<BR>DFLAGS = -D__LINUX
-D__INTEL -DHAS_ZHEGVX
-D__FFTW<BR>IFLAGS = -I.
-I../include -I../Modules -I../PW -I../PH
-I/usr/local/include<BR>CPP
= icc -E<BR>CPPFLAGS = $(DFLAGS)
$(IFLAGS)<BR>F77
= ifort<BR>F90
= ifort<BR>FFLAGS = -Vaxlib -O2
-tpp7 -assume byterecl $(IFLAGS)<BR>F77FLAGS
= $(FFLAGS)<BR>F90FLAGS = $(FFLAGS)
-nomodule -fpp $(DFLAGS)<BR>F77FLAGS_NOOPT =
-O0<BR>LD
= ifort<BR>LDFLAGS = -Vaxlib
$(LIBOBJS) $(LIBS)<BR>LIBOBJS =
../flib/ptools.a ../flib/flib.a ../clib/clib.a<BR># LIBS must contain the
location of all needed external
libraries<BR>LIBS
= -lmpi -lfftw -L/opt/intel/mkl70/lib/32 -lmkl_lapack -lmkl_ia32 -lguide
<BR># MYLIB can be one of the following (depending on LIBS):<BR>#
blas : compile the local copy of blas
routines<BR># lapack : compile the local copy of lapack
routines<BR># blas_and_lapack : all of the above - use this for a quick
test<BR>#
or if you don't have an optimized blas/lapack library<BR># lapack_ibm : compile
only lapack routines not present in IBM
ESSL<BR>#
use this together with IBM ESSL<BR># lapack_t3e : compile only lapack routines
not present in T3E
scilib<BR>#
use this together with T3E scilib<BR># lapack_mkl : compile only lapack routines
not present in Intel
MKL<BR>#
use this together with Intel
MKL<BR>MYLIB =
lapack_mkl<BR>AR
= ar<BR>ARFLAGS =
ruv<BR>--------------------------------------------</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>The compilation is done without any errors. I have
also changed the "environment" file in the examples subdirectory:</FONT></DIV>
<DIV><FONT face=Arial size=2>PARA_PREFIX=mpirun -np 10</FONT></DIV>
<DIV><FONT face=Arial size=2>PARA_POSTFIX=-npool 5.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>When I try to run example1, it complains for
the added parameter "-np" and the system hangs up.</FONT></DIV>
<DIV><FONT face=Arial size=2>I would highly appreciate any comments to refine my
procedure.</FONT></DIV>
<DIV><FONT face=Arial size=2>With best regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Mahmoud Payami</FONT></DIV>
<DIV> </DIV>
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