<div dir="ltr"><div><div><div>Dear Andy<br><br></div>Thanks for the quick reply. <br><br>I have commented the the line ''export FLEXLM_DIAGNOSTICS=3'' and I have tried to build the Molpro from the scratch using "boost_1_51_0" instead of "boost_1_54_0". With boost_1_54_0 I am unable to configure with -mpp and -mppbase<br>
<br>Now I got some different error. Here I am attaching the error message and the CONFIG file<br><br><br></div>Thanks in advance<br><br></div>with regards<br><div><div><br></div></div><div class="gmail_extra"><br clear="all">
<div>Bhaskar Sharma<br><br></div>
<br><br><div class="gmail_quote">On Thu, Aug 29, 2013 at 12:25 PM, Andy May <span dir="ltr"><<a href="mailto:MayAJ1@cardiff.ac.uk" target="_blank">MayAJ1@cardiff.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
This is because flexlm is set to print verbose debugging information. Somewhere in the system profile the environment variable FLEXLM_DIAGNOSTICS is set to 3 or higher. You should modify this or override with:<br>
<br>
export FLEXLM_DIAGNOSTICS=0<br>
<br>
Once you have this fixed you should then see:<div class="im"><br>
<br>
> ifort -v<br>
ifort version 13.1.3<br>
<br></div>
then you need to build Molpro from scratch.<br>
<br>
Best wishes,<br>
<br>
Andy<div class="im"><br>
<br>
On 29/08/13 07:39, bhaskar sharma wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Andy<br>
<br>
Thanks for your response.<br>
<br>
The output of the command 'ifort -v' is given below.<br>
<br>
Checkout succeeded: FCompL/F9038C2120BA<br>
License file: /opt/intel/licenses/l_<u></u>RMT5WJG3.lic<br>
No server used<br>
ifort version 13.1.3<br>
<br>
The OS of the server is CentOS release 4.4 (Final)<br>
<br>
Thanks in advance<br>
<br>
Bhaskar Sharma<br>
<br>
On Wed, Aug 28, 2013 at 6:30 PM, Andy May <<a href="mailto:MayAJ1@cardiff.ac.uk" target="_blank">MayAJ1@cardiff.ac.uk</a><br></div><div><div class="h5">
<mailto:<a href="mailto:MayAJ1@cardiff.ac.uk" target="_blank">MayAJ1@cardiff.ac.uk</a>>> wrote:<br>
<br>
Bhaskar,<br>
<br>
I believe the problem is in determining the Fortran compiler<br>
version. In CONFIG you have:<br>
<br>
FCVERSION=Checkout License No 13.1.3<br>
<br>
however this I would normally expect to be:<br>
<br>
FCVERSION=13.1.3<br>
<br>
FCVERSION is used internally by configure to determine which files<br>
should be deoptimized. In your CONFIG file there are no files listed<br>
for deoptimization, but for that ifort version there should be:<br>
<br>
OPT0=copyc6.F<br>
OPT1=explicit_util.F muwvfn.F intface.F avcc.F koopro4.F dlaed4.F<br>
OPT2=musamc.F tstfnc.F dftgrid.F mrf12_singles.F90<br>
basis_integral_shells.F integrals.F90 geminal.F gcc.F90<br>
OPT3=<br>
<br>
It will not help to manually change FCVERSION in CONFIG. What is the<br>
output of 'ifort -v', eg.:<br>
<br>
> ifort -v<br>
ifort version 13.1.3<br>
<br>
Best wishes,<br>
<br>
Andy<br>
<br>
<br>
On 16/08/13 05:40, bhaskar sharma wrote:<br>
<br>
Dear Molpro Users and Developers<br>
<br>
This is my first mail to the forum. Recently I have successfully<br>
installed molpro-2012.1.3 on a blade server. However while doing the<br>
test calculations some of the test jobs gave the following error.<br>
<br>
*** Long output written to logfile<br></div></div>
/share/apps/Molpro/testjobs/__<u></u>au2o_optdftecp1.log ***<div class="im"><br>
<br>
<br>
Geometry optimization using default procedure for command KS-SCF<br>
<br>
Geometry written to block 1 of record 700<br>
<br>
Making model hessian for Z-matrix coordinates<br>
<br>
Quadratic Steepest Descent - Minimum Search<br>
RECORD= 1800.2 requested length= 556<br>
? Error<br>
? Reservem called with mpp_state=2<br>
? The problem occurs in Reservem<br>
au2o_optdftecp1.test: ERRORS DETECTED: non-zero return code ...<br>
inspect<br>
output<br>
<br>
Any help would be greatly appreciated<br>
<br>
Here I am attaching the CONFIG file<br>
<br>
Thanks in advance<br>
<br>
<br>
<br>
Bhaskar Sharma<br>
<br>
<br>
<br></div>
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</blockquote>
</blockquote></div><br></div></div>