[molpro-user] error building Seward auxiliary files during Molpro installation

Andy May MayAJ1 at cardiff.ac.uk
Fri May 20 15:15:23 BST 2011


Here is a breakdown of some of the options you gave:

-i8 : default, not needed
-blas : default, not needed
-blaspath /home/programs/opt/acml4.4.0/ifort64_int64/lib/libacml.a : 
wrong syntax
-lapack : default, not needed
-lapackpath /home/programs/opt/acml4.4.0/ifort64_int64/lib/libacml.a : 
wrong syntax
-var BLASLIB="/home/programs/opt/acml4.4.0/ifort64_int64/lib/libacml.a" 
: not needed (only because of broken syntax of -blaspath).
-var CMPPINCLUDE="/home/programs/ga-5-0-2/include" - I have no idea 
about this, but I have never needed to set this.
-var MPILIB="/usr/local/mpich2/lib/libmpich.a -lrt -luuid -lpthread 
-lrt" - configure tries to get this automatically, maybe something has 
gone wrong.

Please try the following options:

./configure -batch\
  -mppbase /home/programs/ga-5-0-2\
  -instroot /home/programs\
  -blaspath /home/programs/opt/acml4.4.0/ifort64_int64/lib

and let us know the result. You must ensure the appropriate mpirun/exec 
etc. are in PATH.

There is no need to specify both -blaspath and -lapackpath if they are 
the same. Also, configure will only add acml to BLASLIB and not 
LAPACKLIB, because it is pointless to link the same library twice.

The failure at the end is the first time the program is actually run (to 
generate some auxiliary files), perhaps related to mpd, please see:


Best wishes,


On 20/05/11 14:37, George McBane wrote:
> All,
> I am trying to install Molpro 2010.1 on our Opteron cluster.
> I have a fresh installation of Global Arrays 5-0-2, using TCGMSG over MPI with the PMI interface, and a stock installation
> of MPICH2.  I'm using ifort 9 and ACML libraries with 8-byte integers.  I'm running configure and make as a regular
> user in my home directory, planning to run "make install" as root to put the program into /home/programs for other users
> once the tests are successful.
> My Molpro configure command (in a shell script) is
> export TMPDIR=/scratch
> ./configure -batch\
>   -ifort\
>   -icc\
>   -i8\
>   -mpp\
>   -mppbase /home/programs/ga-5-0-2\
>   -var CMPPINCLUDE="/home/programs/ga-5-0-2/include"\
>   -var BLASLIB="/home/programs/opt/acml4.4.0/ifort64_int64/lib/libacml.a"\
>   -var MPILIB="/usr/local/mpich2/lib/libmpich.a -lrt -luuid -lpthread -lrt"\
>   -blas\
>   -blaspath /home/programs/opt/acml4.4.0/ifort64_int64/lib/libacml.a\
>   -lapack\
>   -lapackpath /home/programs/opt/acml4.4.0/ifort64_int64/lib/libacml.a\
>   -instroot /home/programs
> It's not clear to me why those -var lines are necessary, because I feel like the configure script
> ought to set those variables itself, but I have to put them in to get the compile-and-link stage to find
> all the necessary files.  I have attached the CONFIG file.
> My make command gets through "linking ../bin/molpro.exe", then fails when it tries
> to run molpro --init:
> linking ../bin/molpro.exe
> link done
> make[2]: Leaving directory `/home/mcbane/molprodist/molpro2010.1/src'
> make[1]: Leaving directory `/home/mcbane/molprodist/molpro2010.1/src'
> building bin/molpro
> make[1]: Entering directory `/home/mcbane/molprodist/molpro2010.1/lib'
> Error in creating Seward auxiliary files
> Error encountered before initializing MPICH
> make[1]: *** [init.log] Error 1
> make[1]: Leaving directory `/home/mcbane/molprodist/molpro2010.1/lib'
> make: *** [lib] Error 2
> I have not been able to grep successfully for that error message in the source,
> so I really can't tell what's causing the problem.  I guess one possibility is that
> the program is trying to write without permission into a subdirectory of /home/programs,
> since that's the eventual installation directory but is writable only to root.  But I don't think
> at this stage the program should be trying to do any permanent installations.
> Advice appreciated!
> Thanks,
> George.
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> Molpro-user at molpro.net
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