[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
>> _______________________________________________
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>> Pw_forum at pwscf.org
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>
>
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