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

George McBane mcbaneg at gvsu.edu
Fri May 20 14:37:35 BST 2011


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\
 -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"\
 -blaspath /home/programs/opt/acml4.4.0/ifort64_int64/lib/libacml.a\
 -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!


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

Grand Valley State University is celebrating its 50th anniversary of Shaping Lives.

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