[molpro-user] Install OK, Tests fail

[Jaroslaw Piwonski]

Dear users of the Molpro mailing list,

I'm trying to install Molpro on our Sun Fire servers.
As far I can see the source compiles without a problem,
but the tests fail. More precisely already the first
test fails.

I'm using 'gmake' as it is described in the 'instguide.pdf'.
The output of the 'configure' script is:

--BEGIN--
euler{abinitio} ./configure
Machine architecture is unix unix-i8 unix-sun
Compiler version:
f90: Sun Fortran 95 8.2 2005/10/13
Usage: f90 [ options ] files.  Use 'f90 -flags' for details
Sun Workshop 6.1 or later is required
----------------------------------------------------------
Installing 64 bit version for UltraSparcIII systems
  -xarch=v9b will be used.
If molpro executables needs to be executed also on
UltraSparcII systems, please change v9b to v9a
in the CONFIG file before compilation
----------------------------------------------------------
Please enter your licence key
(default ):
**********************************************************
Enter max number of atoms [ 200]:
Enter max number of valence orbitals [ 300]:
Enter max number of basis functions [2000]:

If you wish to use a system BLAS library, please give the maximum
level (0, 1, 2, 3, or 4) of BLAS to be supplied by the system
If the system blas only supports 32 bit integers, only 0 or 4 can be used
4 is recommended for IBM, SGI-IRIX, SUN, FUJITSU
(default 4):

Please give any loader options (-L, -l) needed to access the BLAS library
(default -xlic_lib=sunperf -lsunmath):

Installed binaries directory [/usr/local/bin]
/home/abinitio/MOLPRO/molpro2002.6/bin
Installed auxiliary directory [/usr/local/lib/molpro-SunOS-i8-2002.6]
/home/abinitio/MOLPRO/molpro2002.6/lib/molpro-SunOS-i8-2002.6
parse-sparc-sun-solaris2.8-i8.o.gz is your object.
CONFIG file created; please inspect and edit if necessary before proceeding
euler{abinitio}
--END--

'make test' returns:

--BEGIN--
euler{abinitio} make test
GNUmakefile:83: warning: overriding commands for target `sether.o'
GNUmakefile:75: warning: ignoring old commands for target `sether.o'
GNUmakefile:83: warning: overriding commands for target `sether.o'
GNUmakefile:75: warning: ignoring old commands for target `sether.o'
Updating ../lib/libmolpro.a
rdabsf.c: compiling ... done
timing_molpro.c: compiling ... done
cnvrt.f: preprocessing ... compiling ... done
linking cnvrt.exe
Seward auxiliary files created successfully
Running test job h2o_vdz.test
**** 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
Running test job registry.test
Running test job h2o_select.test
**** PROBLEMS WITH TEST JOB h2o_select.test
h2o_select.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_select.errout
**** in the directory
Running test job h2o_explicit.test
.
.
.
--END--

The end of 'h2o_vdz.errout' is:

--BEGIN--
 NUCLEAR REPULSION ENERGY    8.80260377


 Eigenvalues of metric

         1-0.146E+01 0.270E-01 0.723E-01 0.172E+00 0.395E+00 0.894E+00 0.101E+01
0.102E+01
         2 0.183E+00 0.564E+00 0.110E+01 0.220E+01
         3-0.175E+01-0.103E+01 0.183E+00 0.354E+00 0.662E+00 0.118E+01 0.216E+01
         4-0.101E+01 0.105E+01

 ERROR: BASIS LINEARLY DEPENDENT OR WRONG S

 ERROR EXIT
 CURRENT STACK:      MAIN


 *************************************************************************************************************************$
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      14        0.69       600      500      700      960
900      950      970     1000     1100     $
                                        BASINP     VAR     GEOM    ABASIS
SYMINP    ZMAT    AOBASIS   BASIS      S      $
                                         1410     1200     1210     1080
                                           V       H0       H01     AOSYM

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.10      0.03
 REAL TIME  *         0.20 SEC
 DISK USED  *         1.13 MB
 *************************************************************************************************************************$
h2o_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output

--END--

But Molpro computes the following input right.

--BEGIN--
***,He
memory,10,m;
gprint,orbital,basis;gexpec,ekin,pot;
geometry={nosym;
1Li1,0,0,0,0;
2H1,0,1.74,1.74,1.74}
cartesian;
int;
s,1,v5z;
p,1,v5z;
d,1,v5z;
s,2,v5z;
p,2,v5z;
-;
HF;occ,2;wf,4,1,0;
---;
--END--

Has anyone an idea?

Thanks
Jaroslaw Piwonski


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