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

[George McBane]

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.
-- 

George C. McBane
Department of Chemistry
Grand Valley State University
349 Padnos Hall
Allendale, MI 49401
mcbaneg at gvsu.edu
ph (616) 331-2167
fax (616) 331-3230


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