Compiling problems 1

[David Smith]

Hi there,

I am having some problems compiling molpro2000.1 under linux (Red Hat
release 7.1 [Seawolf] Kernel 2.4.7 on an i686).

I have the portland group compiler (pgf90 3.2-4) which works for
compiling gaussian for example. The compilation proceeds well
(I tried to attach the output from make but my mail doesn't seem 
to get through to the list, at the bottom of this mail is a little
of it) but an attempt to run 'make quicktest'
for example, fails miserably with errors for every job like:

**** PROBLEMS WITH TEST JOB h2o_vdz.test
h2o_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file
testjobs/h2o_vdz.errout
**** in the directory 

In the errout files one can find:

The input again and just after the final endif:

h2o_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output

If I try to run an example input myself with 'molpro -v ...' I get stuff
from cat (to overwrite the old output) and cd (to the correct scratch
loaction) and the right molpro.exe getting the right input file and
directing to the right output. I also get 'status=512'.

All I get in the output is the input again and that is it.

The first attempt I had was actually with pgf90 3.2-2 but configure
complained that the use of 'tempnam' in libpgf902.a was dangerous and
that 'mkstmp' would be safer. Before attempting to change this, the
compilation proceeded the same as described above. Changing it as
suggested resulted in me being able to execute molpro.exe and that it
was able to use cpu time but I got no output, not even the input
returned. A tiny job (water hf/vdz single point) would seemingly run
endlessly if not killed. I thought updating the portland compilier might
help (the same definition in libpgf902.a is now '__pgio_tempnam') but no
joy.

Anyone have any ideas, similar experience ?

Thanks.

Dave.


-----
End of output from make (please excuse the german operating system)
-----
linking /scr1/molpro2000.1/bin/molpro.exe
link done
A skeleton molpro configuration file has been set up in
/scr1/molpro2000.1/bin/molpro.rc
It contains the following:

-d/tmp/$LOGNAME    # directory in which the program should be run
-I/tmp/$LOGNAME    # directory to store permanent copies of int files
(1)
-W$HOME/wfu    # directory to store permanent copies of wf files (2,3)
-L/scr1/molpro2000.1/lib/    # directory containing library files
-m8000000    # default memory in 8-byte words
-K65536    # mxma cache size in 8-byte words
-B32    # mxma blocking size
-k
code=lmu,modules=bench:doc:local:direct,version=:2000,date=:2006/11/21&SWJCKPGEL0tC5kE
#Licence key 

Please check it, and add options according to the molpro command
description
make[1]: Wechsel in das Verzeichnis Verzeichnis
M-;/scr1/molpro2000.1/libM-+
make[2]: Wechsel in das Verzeichnis Verzeichnis
M-;/scr1/molpro2000.1/utilitiesM-+
libmol.c: compiling ... done
linking libmol
make[2]: Verlassen des Verzeichnisses Verzeichnis
M-;/scr1/molpro2000.1/utilitiesM-+
Basis library indexed successfully
make[2]: Wechsel in das Verzeichnis Verzeichnis
M-;/scr1/molpro2000.1/utilitiesM-+
unix.c: compiling ... done
cnvrt.f: preprocessing ... compiling ... done
linking cnvrt.exe
make[2]: Verlassen des Verzeichnisses Verzeichnis
M-;/scr1/molpro2000.1/utilitiesM-+
Seward auxiliary files created successfully
make[1]: Verlassen des Verzeichnisses Verzeichnis
M-;/scr1/molpro2000.1/libM-+

-----

---------------------------------------
Dr. David Smith
Department of Chemistry
Ludwig Maximilians University
Butenandt-Str. 5-13, D-81377 Munich
Germany
Tel.: +49 (0)89 2180 7740
Fax.: +49 (0)89 2180 7738
e-mail: David.Smith at cup.uni-muenchen.de
---------------------------------------