Hi Dave,
A fresh checkout (with the 10.26 Makefile) works fine for me. I did the
following (prior to your reversing of the makefile to 10.25):
unset MKL_HOME
cvs co amber11 (get completely fresh tree)
cd amber11/src/
./configure_amber -static -nopar -nosanderidc -nobintraj ifort
make -j2
The make is now good but at linking I get:
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_load_params_and_allocate.o)
(.text+0x1ba65): In function `qm2_load_params_and_allocate_':
: undefined reference to `dsyevd_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_load_params_and_allocate.o)
(.text+0x1d68c): In function `qm2_load_params_and_allocate_':
: undefined reference to `dspevd_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_load_params_and_allocate.o)
(.text+0x21129): In function `qm2_time_diag_routines_':
: undefined reference to `dspevd_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_load_params_and_allocate.o)
(.text+0x2490b): In function `qm2_time_diag_routines_':
: undefined reference to `dsyevd_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_scf.o)(.text+0x99cb): In
function `qm2_full_diagonalize_':
: undefined reference to `dsyevr_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_scf.o)(.text+0xa63d): In
function `qm2_full_diagonalize_':
: undefined reference to `dsyevd_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_scf.o)(.text+0xb632): In
function `qm2_full_diagonalize_':
: undefined reference to `dspevx_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_scf.o)(.text+0xbf19): In
function `qm2_full_diagonalize_':
: undefined reference to `dspevd_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_dftb_scf.o)(.text+0x889d):
In function `eglcao_':
: undefined reference to `dsymm_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_dftb_ewevge.o)(.text+0x268)
: In function `ewevge_':
: undefined reference to `dsygv_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_dftb_mulliken.o)(.text+0xcc
d): In function `qm2_dftb_dsymm_':
: undefined reference to `dsymm_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_dftb_mulliken.o)(.text+0x1d
41): In function `qm2_dftb_qmulli_':
: undefined reference to `dsymm_'
/home/rcw/cvs_checkouts/amber11/lib/libsqm.a(qm2_dftb_mulliken.o)(.text+0x30
af): In function `mulliken_':
: undefined reference to `dsymm_'
make[1]: *** [sander.LES] Error 1
Which are all lapack errors from libsqm. Thus something is wrong. This is
currently with lapack.a before libsqm.a.
With lapack.a placed after libsqm.a things seem to work fine. Thus I think
this is all we need to do, rather than going back to the original makefile
before the libsqm stuff. Note this needs to be done for all build targets,
not just sander, but sander.RISM etc. It also needs to ensure that if one is
using MKL the MKL libraries come after libsqm.a
All the best
Ross
> -----Original Message-----
> From: amber-developers-bounces.ambermd.org [mailto:amber-developers-
> bounces.ambermd.org] On Behalf Of case
> Sent: Saturday, July 11, 2009 2:51 PM
> To: AMBER Developers Mailing List
> Subject: Re: [AMBER-Developers] more on sander/sqm
>
> On Sat, Jul 11, 2009, Carlos Simmerling wrote:
>
> > current cvs doesn't work for me with ifort, lots of undefined ref
> errors for
> > sqm routines.
>
> OK...back out the sander Makefile to version 10.25 for now. If you
> can,
> please post the error messages...maybe something will pop out to
> suggest why
> your working directory is different than mine. For me, things work
> with
> gfortran on macosx and with ifort on Linux.
>
> [And, if you aren't sure, do a make clean and make depend in both the
> sander
> and sqm directories, and cvs updates to make sure all the fixes are
> there.]
>
> ...dac
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
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Received on Sat Jul 11 2009 - 18:05:37 PDT
