[Pw_forum] How to convince QE from local lapack/blas?
Guntram Schmidt
guntram.schmidt at chemie.uni-halle.de
Tue Jul 26 21:31:34 CEST 2011
Heureka!
After several days of compiling and complaining I've found a possible
solution!
In contrast to all warning regarding the loading of essl before lapack,
it mustn't be loaded before lapack!
When I add lessl before lapack, I get the DSYGV : 2538-2015 error messages.
The following make.sys finally works regarding these problems on my
system (IBM 575):
------------------------------------------
# make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
DFLAGS = -D__XLF -D__LINUX_ESSL -D__MASS -D__MPI -D__PARA
FDFLAGS = -D__XLF,-D__LINUX_ESSL,-D__MASS,-D__MPI,-D__PARA
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I../include
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpfort -compiler xlf90_r
#F90 = mpfort -compiler xlf90_r
CC = mpcc -compiler xlc_r
F77 = mpfort -compiler xlf_r
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
syntax
CFLAGS = -O3 -q64 -qthreaded $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -qfree=f90 -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -q64 -qthreaded -O4 -qsuffix=cpp=f90 -qdpc
-qalias=nointptr -Q
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -q64 -qthreaded -O0
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpfort
LDFLAGS = -q64 -qthreaded
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS =
BLAS_LIBS_SWITCH = external
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS = -L/gpfs/usrurz/lib64 -llapack
LAPACK_LIBS_SWITCH = internal
SCALAPACK_LIBS =
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -lessl
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined
in FDFLAGS
MASS_LIBS = -lmassvp4_64 -lmass_64
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS)
$(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# topdir for linking espresso libs with plugins
TOPDIR = /gpfs/home/aasfu/espresso_16
-------------------------------------
Thank you nevertheless for your efforts, Michael and Paolo!
Am 21.07.2011 14:46, schrieb Michael Sullivan:
> Guntram:
>
> I've never seen this error message, but if you can try to edit the make.sys file directly. Replace the LAPACK_LIBS flag to point to your own LAPACK and probably change LAPACK_LIBS_SWITCH to external. That said, though, I've found that usually if it can't find it, there's a reason.
>
> Good luck!
>
> Mike
> michael at ihpc.a-star.edu.sg
> http://www.sullivan.sg/
>
> On 21-Jul-2011, at 6:49 PM, Guntram Schmidt wrote:
>
>> Dear All,
>>
>> after getting strange error-messages, which might be related to
>> lapack/blas (
>> DSYGV : 2538-2015
>> The number of elements (ARG NO. 11) in a work array must be greater than
>> or equal to (2048).
>> )
>> I'd like to use "our own" lapack/blas.
>> Unfortunately QE won't find/accept them - what's the right way, to help it?
>>
>> I tried:
>> ./configure MPIF90=mpfort LIBDIRS="/gpfs/usrurz/lapack/lapack-3.2.1"
>> with
>>
>> :/gpfs/usrurz/lapack/lapack-3.2.1> ls
>> BLAS CCI_README Makefile README
>> cci ccisrc.tar make.inc README_hh
>> cci.log INSTALL make.inc.example SRC
>> CCI_NOTES lapack_pwr6.a make.inc.old TESTING
>> CCI_QUICK_INSTALL LICENSE make.log_pwr6_xlf_q64_cci tmglib_pwr6.a
>>
>> yielding a quite promising directory of an installed lapack/blas?
>>
>> But QE insists on its own libraries.
>>
>> The system is an IBM 575 with Power-Linux=SLES11_on_Power and the only
>> information I found is this here:
>> http://www2.fz-juelich.de/jsc/jump/usage/FAQ/essl/
>>
>>
>> Any ideas on this?
>> Thanks a lot,
>> Guntram
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> "1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore."
>
> IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
> This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
More information about the Pw_forum
mailing list