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Dear Sven,<br>
<br>
On 29/11/11 14:38, Sve N wrote:
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Dear Manhui,<br>
it works with your options, thanks a lot.<br>
Is there a reason, why you choose, not to add the path as
lapack-path?<br>
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If you also add "-lapackpath
/path_of_acml4.4.0/gfortran64_int64/lib", you'll get the same
CONFIG. The Molpro configure automatically takes the same lapack
library as BLAS if not specified.<br>
<br>
Best wishes,<br>
Manhui <br>
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<div dir="ltr">Sven<br>
<br>
<br>
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<hr id="stopSpelling">Date: Tue, 29 Nov 2011 12:28:03 +0000<br>
From: <a class="moz-txt-link-abbreviated" href="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:goretoffel@hotmail.de">goretoffel@hotmail.de</a><br>
CC: <a class="moz-txt-link-abbreviated" href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: Re: [molpro-user] compilation of molpro2010: missing
ABDATA after linking<br>
<br>
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Dear Sven,<br>
<br>
On 29/11/11 09:26, Sve N wrote:
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<div dir="ltr"> Dear all,<br>
after compiling and tuning molpro, which both works, I
encounter following error, when testing:<br>
openc: Error in opening file /.../Molpro/bin/../lib/ABDATA<br>
<br>
This problem has been reported before, and seemingly is
related to the Intel MPI mpd daemon:<br>
<a moz-do-not-send="true" class="ecxmoz-txt-link-freetext"
href="http://answerpot.com/showthread.php?1226767-Issue%20With%20Molpro%202010.1%20%28patch%202%29:%20ABDATA%20Missing"
target="_blank">http://answerpot.com/showthread.php?1226767-Issue%20With%20Molpro%202010.1%20%28patch%202%29:%20ABDATA%20Missing</a><br>
<br>
But I don't want to use MPI in first place, and I at least
think, I'm not doing so. My configure options are:<br>
./configure -auto-ga-tcgmsg -blas -i8 -lapack -Linux -mpp
-x86_64 -var
"BLASLIB=-L/.../acml4.4.0/gfortran64_mp_int64/lib
-lacml_mp -lacml_mv" -var
"LAPACKLIB=-L/.../acml4.4.0/gfortran64_mp_int64/lib
-lacml_mp -lacml_mv"<br>
</div>
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Could you please try a fresh build with:<br>
./configure -batch -gfortran -gcc -mpp -auto-ga-tcgmsg
-blaspath /path_of_acml4.4.0/gfortran64_int64/lib<br>
make<br>
This allows Molpro configure to pick up the right settings
automatically if possible. In addition, please use non OpenMP
version of ACML(gfortran64_int64, not gfortran64_mp_int64).
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As compiler I use gfortran (gcc-4.5), the molpro-version
is 2010 patchlevel 24.<br>
Thanks for any help, Sven<br>
<br>
P.S.: On a sidenote, "make clean" doesn't work for me, it
gives this error:<br>
target clean only available with git cloned versions,
please unpack the tarball again<br>
is this intended?<br>
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Yes. "make clean" did work previously, but now the behaviour
has been changed.<br>
<br>
Best wishes,<br>
Manhui<br>
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