<div>Dear PWSCF users,</div>
<div> </div>
<div> When I run the pw.x code, I confronted with the the cfft3d errors which reads</div>
<div> </div>
<div>"%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from cfft3d : error # 1<br> no scalar fft driver specified <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> stopping ..."</div>
<div><br> I checked the pw forum and the userguide, and found no answers. Some people in the forum said it is because of the intel compiler.</div>
<div>But I used IBM xlf90 fortran compiler and successfully compiled the the code with "make pwall". The following is my make.sys file.</div>
<div>Any suggestions would be greatly appreciated. Thanks in advance!</div>
<div> </div>
<div>Best</div>
<div> </div>
<div>Z. Liu</div>
<div> </div>
<div> </div>
<div>--</div>
<div><font face="arial,helvetica,sans-serif"><font size="2"><span lang="EN-US" style="FONT-SIZE: 9pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: .5pt; mso-ansi-language: EN-US; mso-fareast-language: AR-SA; mso-bidi-language: AR-SA">Institute of Atomic and Molecular Physics, </span><span lang="EN-US" style="FONT-SIZE: 9pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: .5pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">College of Physical </span></font></font></div>
<div><font face="arial,helvetica,sans-serif"><font size="2"><span lang="EN-US" style="FONT-SIZE: 9pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: .5pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Science and Technology, </span><span lang="EN-US" style="FONT-SIZE: 9pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: .5pt; mso-ansi-language: EN-US; mso-fareast-language: AR-SA; mso-bidi-language: AR-SA">Sichuan University, Chengdu 610065, China</span></font></font></div>
<div>E-mail: <a href="mailto:zl.liu.caep@gmail.com">zl.liu.caep@gmail.com</a></div>
<div> </div>
<div> </div>
<div> </div>
<div>====================================================================</div>
<div>make.sys file:</div>
<div># make.sys. Generated from <a href="http://make.sys.in">make.sys.in</a> by configure.</div>
<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__XLF<br>FDFLAGS = -D__XLF</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 need modules in ../PW and ../PH</p>
<p>MODFLAGS = -I./ -I../Modules -I../iotk/src \<br> -I../PW -I../PH</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 = xlf90_r<br>#F90 = xlf90_r<br>CC = xlc_r<br>F77 = xlf_r</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 = $(FFLAGS) -qfree=f90 -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)<br>FFLAGS = -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q</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</p>
<p># Linker, linker-specific flags (if any)<br># Typically LD coincides with F90 or MPIF90, LD_LIBS is empty</p>
<p>LD = xlf90_r<br>LDFLAGS = <br>LD_LIBS =</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 = </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 (-D__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 = -lessl </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_DYNAMIC 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_DYNAMIC = $(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) $(LD_LIBS)</p>
<p> </p>