[molpro-user] Molpro 2012.1 installation problem,

[c00jsh00 at nchc.narl.org.tw]

Dear Andy,

The early version of Molpro2012 is OK on our computer, I compiled again without error.
Now I like to apply patches to it to make it up to date, but there is no patcher.exe
available for 2012 version, how do I apply patches to this version?  

Regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC
 



-----Original message-----
From:Andy May <MayAJ1 at cardiff.ac.uk>
To:c00jsh00 at nchc.narl.org.tw,molpro-user <molpro-user at molpro.net>
Date:Fri, 11 Apr 2014 17:09:51
Subject:Re: [molpro-user] Molpro 2012.1  installation problem,

Jyh-Shyong,

I've not been able to reproduce this with the same options using either 
2012.1.12 or 2012.1.nightly.

The function definitely exists in:

src/Molcas/rys_util/xrys2d.F

so I've no idea why it is declared as undefined. Perhaps there was a 
problem with the compiler during compilation, maybe a temporary glitch 
with the license checkout?

Best wishes,

Andy

On 11/04/14 00:27, c00jsh00 at nchc.narl.org.tw wrote:
> Dear Molpro users,
>
> I am building Molpro 2012.1 executables from source, and get the following error
> message at the final stage:
> ...
> make[4]: Leaving directory `/work/chem/Molpro/src'
> compiling molver.F90
> make[3]: Leaving directory `/work/chem/Molpro/src'
> linking ../bin/molpro.exe
> failed
> ../lib/libmolpro.a(drv_pot.o): In function `drv1_pot_':
> drv_pot.F:(.text+0x23c3): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(drv_pot.o): In function `potintd_':
> drv_pot.F:(.text+0x302c): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(efint.o): In function `efint_':
> efint.F:(.text+0x76d): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(naint.o): In function `naint_':
> naint.F:(.text+0x1343): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(potint.o): In function `potint_':
> potint.F:(.text+0x67f): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(efprm.o):efprm.F:(.text+0x61b): more undefined references to `xrys2d_' follow
> make[2]: [../bin/molpro.exe] Error 1 (ignored)
> failure
> ../lib/libmolpro.a(drv_pot.o): In function `drv1_pot_':
> drv_pot.F:(.text+0x23c3): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(drv_pot.o): In function `potintd_':
> drv_pot.F:(.text+0x302c): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(efint.o): In function `efint_':
> efint.F:(.text+0x76d): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(naint.o): In function `naint_':
> naint.F:(.text+0x1343): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(potint.o): In function `potint_':
> potint.F:(.text+0x67f): undefined reference to `xrys2d_'
> ../lib/libmolpro.a(efprm.o):efprm.F:(.text+0x61b): more undefined references to `xrys2d_' follow
> make[2]: *** [../bin/molpro.exe] Error 1
> make[2]: Leaving directory `/work/chem/Molpro/src'
> make[1]: *** [default] Error 2
> make[1]: Leaving directory `/work/chem/Molpro/src'
> make: *** [src] Error 2
>
>
> There is an undefined reference to xrys2d, any one has an idea where does the xrys2d come from?
> My configure command is
>
> ./configure -auto-ga-mvapich2ib   -Block   -i8 -icc -ifort -j 4 -mpp   -x86_64
>
> Thanks for your help.
>
> Regards
>
> Jyh-Shyong Ho, Ph.D.
> Research Scientist
> National Center for High Performance Computing
> Hsinchu, Taiwan, ROC
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