[molpro-user] Install OK, Tests fail

[Nick Wilson]

Dear Jaroslaw,

You probably need to reduce the optimisation on some of the files.

Mikael Johansson reported that modifying CONFIG so that the lines which 
says something like:
  FOPT2="-O3 -xarch=..."
  FOPT3="-O3"
to
  FOPT2="-O2 -xarch=..."
  FOPT3="-O2"
worked for him

You will then need to do:
gmake veryclean
gmake


Best wishes,
Nick Wilson

Jaroslaw Piwonski wrote:
> 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
> 
>