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MKL problem fixed (maybe) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@208 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2003-05-12 12:31:34 +00:00
parent fd05769db2
commit e6eb7c8cb7
5 changed files with 19 additions and 14 deletions
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8
Gamma/mix_rho.f90
View File

@ -263,9 +263,9 @@ end if
end do
end do
!
call DSYTRF ('u',iter_used,betamix,maxmix,iwork,work,maxmix,info)
call DSYTRF ('U',iter_used,betamix,maxmix,iwork,work,maxmix,info)
call errore('broyden','factorization',info)
call DSYTRI ('u',iter_used,betamix,maxmix,iwork,work,info)
call DSYTRI ('U',iter_used,betamix,maxmix,iwork,work,info)
call errore('broyden','DSYTRI',info)
!
do i=1,iter_used
@ -666,9 +666,9 @@ end subroutine approx_screening
! - solve it -> vec
!
call DCOPY (mmx*mmx,aa,1,invaa,1)
call DSYTRF ('u',m,invaa,mmx,iwork,work,mmx,info)
call DSYTRF ('U',m,invaa,mmx,iwork,work,mmx,info)
call errore('BROYDEN','factorization',info)
call DSYTRI ('u',m,invaa,mmx,iwork,work,info)
call DSYTRI ('U',m,invaa,mmx,iwork,work,info)
call errore('broyden','DSYTRI',info)
!
do i=1,m

4
PW/mix_pot.f90
View File

@ -171,9 +171,9 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
beta (i, i) = w0**2 + w (i) **2
enddo
!
call DSYTRF ('u', iter_used, beta, maxter, iwork, work, maxter, info)
call DSYTRF ('U', iter_used, beta, maxter, iwork, work, maxter, info)
call errore ('broyden', 'factorization', info)
call DSYTRI ('u', iter_used, beta, maxter, iwork, work, info)
call DSYTRI ('U', iter_used, beta, maxter, iwork, work, info)
call errore ('broyden', 'DSYTRI', info)
!
do i = 1, iter_used

8
PW/mix_rho.f90
View File

@ -269,9 +269,9 @@ subroutine mix_rho (rhout, rhoin, nsout, nsin, alphamix, dr2, iter, &
end do
end do
!
call DSYTRF ('u',iter_used,betamix,maxmix,iwork,work,maxmix,info)
call DSYTRF ('U',iter_used,betamix,maxmix,iwork,work,maxmix,info)
call errore('broyden','factorization',info)
call DSYTRI ('u',iter_used,betamix,maxmix,iwork,work,info)
call DSYTRI ('U',iter_used,betamix,maxmix,iwork,work,info)
call errore('broyden','DSYTRI',info)
!
do i=1,iter_used
@ -706,9 +706,9 @@ end subroutine approx_screening
! - solve it -> vec
!
call DCOPY (mmx*mmx,aa,1,invaa,1)
call DSYTRF ('u',m,invaa,mmx,iwork,work,mmx,info)
call DSYTRF ('U',m,invaa,mmx,iwork,work,mmx,info)
call errore('BROYDEN','factorization',info)
call DSYTRI ('u',m,invaa,mmx,iwork,work,info)
call DSYTRI ('U',m,invaa,mmx,iwork,work,info)
call errore('broyden','DSYTRI',info)
!
do i=1,m

8
install/Make.beo_ifc
View File

@ -66,12 +66,14 @@ MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I $(OSHOME)/PH
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on Pentium-3
# !!! DO NOT USE MKL v. 5.2 or 6beta !!!
# Use libmkl_p3.a for Pentium-3, libmkl_p4.a for Pentium-4 machines
# (MKL will not work for other CPUs like Athlon)
IBS= -L$(FFTW_LIB_DIR) -lfftw /opt/intel/mkl/lib/32/libmkl_lapack.a \
LIBS= -L$(FFTW_LIB_DIR) -lfftw /opt/intel/mkl/lib/32/libmkl_lapack.a \
/opt/intel/mkl/lib/32/libmkl_p3.a -lpthread
# For MKL v. 5.2 add "-lguide"
# For MKL v. 6 use
# LIBS= -L$(FFTW_LIB_DIR) -lfftw -L/opt/intel/mkl/lib/32/ \
# -lmkl_lapack -lmkl_ia32 -lguide -lpthread
MYLIB=lapack_mkl
# The following is for Atlas optimized blas/lapack libraries
# You may not actually need -lcblas . See the manual for details

5
install/Make.pc_ifc
View File

@ -56,12 +56,15 @@ CCFLAGS = $(CPPFLAGS) -O3 -fomit-frame-pointer
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on Pentium-3
# !!! DO NOT USE MKL v. 5.2 or 6beta !!!
# Use libmkl_p3.a for Pentium-3, libmkl_p4.a for Pentium-4 machines
# (MKL will not work for other CPUs like Athlon)
#
LIBS= -L$(FFTW_LIB_DIR) -lfftw /opt/intel/mkl/lib/32/libmkl_lapack.a \
/opt/intel/mkl/lib/32/libmkl_p3.a -lpthread
# For MKL v. 5.2 add "-lguide"
# For MKL v. 6 use
# LIBS= -L$(FFTW_LIB_DIR) -lfftw -L/opt/intel/mkl/lib/32/ \
# -lmkl_lapack -lmkl_ia32 -lguide -lpthread
MYLIB=lapack_mkl
#
# The following is for Atlas optimized blas/lapack libraries