problems compiling molpro2002.6 with ifc and mkl on linux xeon

Thu Jul 31 00:10:14 BST 2003

Dear molpro experts,

I am trying to compile molpro2002.6 with the intel fortran compiler ifc7.1 and
the intel blas mkl6.0 on a dual Xeon.  I am trying to first successfully compile
a single processor binary before I even consider an mpp version.

The first problem that had to be fixed was the Red Hat 9 / ifc incompatibilty
problem which was done as described in

	http://www.wien2k.at/reg_user/faq/redhat90.html

The next problem was that apparently the new mkl6.0 (as opposed to the previous
mkl5.2) defines the functions / subroutines blas2, lsame, and xerbla which occur
in a molpro file, molpro2002.6/src/blas/blas2.f.  The simple remedy is to make
these changes in the file (change names of these routines from XERBLA to
XXERBLA, etc., when they are defined to avoid the conflict and use the mkl-
supplied routines instead):

	% diff blas2.f_original blas2.f
2c2
<        subroutine blas2
---
>        subroutine bblas2
5c5
<       SUBROUTINE XERBLA ( SRNAME, INFO )
---
>       SUBROUTINE XXERBLA ( SRNAME, INFO )
14c14
< *  XERBLA  is an error handler for the Level 2 BLAS routines.
---
> *  XXERBLA  is an error handler for the Level 2 BLAS routines.
27c27
< *           called XERBLA.
---
> *           called XXERBLA.
48c48
< *     End of XERBLA.
---
> *     End of XXERBLA.
53c53
<       LOGICAL          FUNCTION LSAME( CA, CB )
---
>       LOGICAL          FUNCTION LLSAME( CA, CB )
67c67
< *  LSAME returns .TRUE. if CA is the same letter as CB regardless of
---
> *  LLSAME returns .TRUE. if CA is the same letter as CB regardless of
87,88c87,88
<       LSAME = CA.EQ.CB
<       IF( LSAME )
---
>       LLSAME = CA.EQ.CB
>       IF( LLSAME )
131c131
<       LSAME = INTA.EQ.INTB
---
>       LLSAME = INTA.EQ.INTB
135c135
< *     End of LSAME
---
> *     End of LLSAME

This seems to work and I can compile and link without errors.  (I forgot to 
mention that in configuring I chose blas level 3 so shouldn't the mkl blas be 
used by default? Oh, I guess it's a new change in mkl in going from version 5.2 
to 6.0.)

However, when I subsequently do:

	% make quicktest >& make_quicktest.log &

the log shows, e.g.,

	Running test job h2o_vdz.test

	** Address Error **

	End of diagnostics

I would appreciate your suggestions.

By the way, I should mention that I am successfully running molpro2002.6 installed 
from an rpm on this system.

Thank you for your time and attention,
Garold Murdachaew

ps: I am including the CONFIG file, the make_quicktest.log file, and the 
report.2002.6.unix-linux.mp20.garold.4.0.ifc.tar.gz as attachments.
-------------- next part --------------
make -C utilities echo
make[1]: Entering directory `/home2/garold/molpro2002.6/utilities'
make[1]: `echo' is up to date.
make[1]: Leaving directory `/home2/garold/molpro2002.6/utilities'
make -C utilities ftc
make[1]: Entering directory `/home2/garold/molpro2002.6/utilities'
make[1]: `ftc' is up to date.
make[1]: Leaving directory `/home2/garold/molpro2002.6/utilities'
make -C utilities ftconv.exe
make[1]: Entering directory `/home2/garold/molpro2002.6/utilities'
make[1]: `ftconv.exe' is up to date.
make[1]: Leaving directory `/home2/garold/molpro2002.6/utilities'
make -C utilities makedepend
make[1]: Entering directory `/home2/garold/molpro2002.6/utilities'
make[1]: `makedepend' is up to date.
make[1]: Leaving directory `/home2/garold/molpro2002.6/utilities'
make -C utilities patcher
make[1]: Entering directory `/home2/garold/molpro2002.6/utilities'
make[1]: `patcher' is up to date.
make[1]: Leaving directory `/home2/garold/molpro2002.6/utilities'
make[1]: Entering directory `/home2/garold/molpro2002.6/src'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/util'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/util'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/argos'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/ccsd'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/cpp'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/dft'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/dft'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/fci'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/fci'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/forces'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/lsint'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/mrci'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/multi'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/multi'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/opt'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/prop'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/scf'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/semi'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/seward'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/sort'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/direct'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/casvb'
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make[2]: Entering directory `/home2/garold/molpro2002.6/src/local'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/local'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/lccsd'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/lccsd'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/dtraf'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/dtraf'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/hessian'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/hessian'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/lx'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/lx'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/Molcas'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/Molcas'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/Slapaf'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/Slapaf'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/eom'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/eom'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/cfit'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/cfit'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/dmscf'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/dmscf'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/blas'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/blas'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/dalton'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/dalton'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/basis'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/basis'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/explicit'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/explicit'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/vscf'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/vscf'
make[2]: Entering directory `/home2/garold/molpro2002.6/src/cosmo'
make[2]: Leaving directory `/home2/garold/molpro2002.6/src/cosmo'
if [ ! -r ../lib/libmolpro.a ]; then \
  echo "Rebuilding ../lib/libmolpro.a from scratch" ;\
  ar  -q ../lib/libmolpro.a licence.o ; \
  ar  -q ../lib/libmolpro.a [A-Z]*/*.o ; \
  ar  -q ../lib/libmolpro.a [a-h]*/*.o ; \
  ar  -q ../lib/libmolpro.a [i-z]*/*.o ; \
  true ../lib/libmolpro.a ; \
else \
  echo "Updating ../lib/libmolpro.a" ;\
  make ../lib/libmolpro.a ; \
fi
Updating ../lib/libmolpro.a
make[2]: Entering directory `/home2/garold/molpro2002.6/src'
make[2]: `../lib/libmolpro.a' is up to date.
make[2]: Leaving directory `/home2/garold/molpro2002.6/src'
make[1]: Leaving directory `/home2/garold/molpro2002.6/src'
make -C utilities cnvrt.exe
make[1]: Entering directory `/home2/garold/molpro2002.6/utilities'
rdabsf.c: compiling ... done
timing_molpro.c: compiling ... done
cnvrt.f: preprocessing ... compiling ... done
linking cnvrt.exe
make[1]: Leaving directory `/home2/garold/molpro2002.6/utilities'
make[1]: Entering directory `/home2/garold/molpro2002.6/lib'
make[1]: Nothing to be done for `basis_library'.
make[1]: Leaving directory `/home2/garold/molpro2002.6/lib'
make[1]: Entering directory `/home2/garold/molpro2002.6/testjobs'
Running test job h2o_vdz.test

** Address Error **

End of diagnostics

**** 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 
make[1]: [h2o_vdz.out] Error 1 (ignored)
Running test job registry.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB registry.test
registry.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/registry.errout
**** in the directory 
make[1]: [registry.out] Error 1 (ignored)
Running test job h2o_select.test

** Address Error **

End of diagnostics

**** 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 
make[1]: [h2o_select.out] Error 1 (ignored)
Running test job h2o_explicit.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_explicit.test
h2o_explicit.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_explicit.errout
**** in the directory 
make[1]: [h2o_explicit.out] Error 1 (ignored)
Running test job n2_restrict.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB n2_restrict.test
n2_restrict.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/n2_restrict.errout
**** in the directory 
make[1]: [n2_restrict.out] Error 1 (ignored)
Running test job h2o_ano.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_ano.test
h2o_ano.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_ano.errout
**** in the directory 
make[1]: [h2o_ano.out] Error 1 (ignored)
Running test job h2o_restart.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_restart.test
h2o_restart.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_restart.errout
**** in the directory 
make[1]: [h2o_restart.out] Error 1 (ignored)
Running test job h2o_opt.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_opt.test
h2o_opt.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_opt.errout
**** in the directory 
make[1]: [h2o_opt.out] Error 1 (ignored)
Running test job orient.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB orient.test
orient.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/orient.errout
**** in the directory 
make[1]: [orient.out] Error 1 (ignored)
Running test job cn_uno.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB cn_uno.test
cn_uno.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/cn_uno.errout
**** in the directory 
make[1]: [cn_uno.out] Error 1 (ignored)
Running test job o2_vdz.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB o2_vdz.test
o2_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/o2_vdz.errout
**** in the directory 
make[1]: [o2_vdz.out] Error 1 (ignored)
Running test job o2_rs2.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB o2_rs2.test
o2_rs2.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/o2_rs2.errout
**** in the directory 
make[1]: [o2_rs2.out] Error 1 (ignored)
Running test job o2_rs2c.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB o2_rs2c.test
o2_rs2c.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/o2_rs2c.errout
**** in the directory 
make[1]: [o2_rs2c.out] Error 1 (ignored)
Running test job o2_rmp2.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB o2_rmp2.test
o2_rmp2.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/o2_rmp2.errout
**** in the directory 
make[1]: [o2_rmp2.out] Error 1 (ignored)
Running test job h2o_userop.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_userop.test
h2o_userop.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_userop.errout
**** in the directory 
make[1]: [h2o_userop.out] Error 1 (ignored)
Running test job h2o_local.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_local.test
h2o_local.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_local.errout
**** in the directory 
make[1]: [h2o_local.out] Error 1 (ignored)
Running test job h2o_freq.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_freq.test
h2o_freq.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_freq.errout
**** in the directory 
make[1]: [h2o_freq.out] Error 1 (ignored)
Running test job h2o_eom.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_eom.test
h2o_eom.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_eom.errout
**** in the directory 
make[1]: [h2o_eom.out] Error 1 (ignored)
Running test job h2o_dft.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_dft.test
h2o_dft.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_dft.errout
**** in the directory 
make[1]: [h2o_dft.out] Error 1 (ignored)
Running test job h2o_direct.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_direct.test
h2o_direct.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_direct.errout
**** in the directory 
make[1]: [h2o_direct.out] Error 1 (ignored)
Running test job sf6_dk.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB sf6_dk.test
sf6_dk.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/sf6_dk.errout
**** in the directory 
make[1]: [sf6_dk.out] Error 1 (ignored)
Running test job ar2_dk_dummy.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB ar2_dk_dummy.test
ar2_dk_dummy.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/ar2_dk_dummy.errout
**** in the directory 
make[1]: [ar2_dk_dummy.out] Error 1 (ignored)
Running test job form_dftfreq.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB form_dftfreq.test
form_dftfreq.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/form_dftfreq.errout
**** in the directory 
make[1]: [form_dftfreq.out] Error 1 (ignored)
Running test job h2o_cfit.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_cfit.test
h2o_cfit.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_cfit.errout
**** in the directory 
make[1]: [h2o_cfit.out] Error 1 (ignored)
Running test job h2o_dfit.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_dfit.test
h2o_dfit.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_dfit.errout
**** in the directory 
make[1]: [h2o_dfit.out] Error 1 (ignored)
Running test job fci.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB fci.test
fci.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/fci.errout
**** in the directory 
make[1]: [fci.out] Error 1 (ignored)
Running test job h2o_ks.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_ks.test
h2o_ks.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_ks.errout
**** in the directory 
make[1]: [h2o_ks.out] Error 1 (ignored)
Running test job h2o_cfit_opt.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_cfit_opt.test
h2o_cfit_opt.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_cfit_opt.errout
**** in the directory 
make[1]: [h2o_cfit_opt.out] Error 1 (ignored)
Running test job hso2_mccore.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB hso2_mccore.test
hso2_mccore.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/hso2_mccore.errout
**** in the directory 
make[1]: [hso2_mccore.out] Error 1 (ignored)
Running test job c2h4_optnum.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB c2h4_optnum.test
c2h4_optnum.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/c2h4_optnum.errout
**** in the directory 
make[1]: [c2h4_optnum.out] Error 1 (ignored)
Running test job h2o_numfreq.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_numfreq.test
h2o_numfreq.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_numfreq.errout
**** in the directory 
make[1]: [h2o_numfreq.out] Error 1 (ignored)
Running test job cn_tranh.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB cn_tranh.test
cn_tranh.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/cn_tranh.errout
**** in the directory 
make[1]: [cn_tranh.out] Error 1 (ignored)
Running test job h2o_status.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_status.test
h2o_status.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_status.errout
**** in the directory 
make[1]: [h2o_status.out] Error 1 (ignored)
Running test job h2o_cosmo.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_cosmo.test
h2o_cosmo.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_cosmo.errout
**** in the directory 
make[1]: [h2o_cosmo.out] Error 1 (ignored)
Running test job solve.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB solve.test
solve.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/solve.errout
**** in the directory 
make[1]: [solve.out] Error 1 (ignored)
Running test job h2o_vscf.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_vscf.test
h2o_vscf.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_vscf.errout
**** in the directory 
make[1]: [h2o_vscf.out] Error 1 (ignored)
Running test job h2o_vscf_restart.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB h2o_vscf_restart.test
h2o_vscf_restart.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_vscf_restart.errout
**** in the directory 
make[1]: [h2o_vscf_restart.out] Error 1 (ignored)
Running test job co2_mp2freq.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB co2_mp2freq.test
co2_mp2freq.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/co2_mp2freq.errout
**** in the directory 
make[1]: [co2_mp2freq.out] Error 1 (ignored)
Running test job c2h4_prop.test

** Address Error **

End of diagnostics

**** PROBLEMS WITH TEST JOB c2h4_prop.test
c2h4_prop.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/c2h4_prop.errout
**** in the directory 
make[1]: [c2h4_prop.out] Error 1 (ignored)
make -s report
make[2]: Entering directory `/home2/garold/molpro2002.6/testjobs'
report made, and bundled as report.2002.6.unix-linux.mp20.garold.4.0.ifc.tar.gz
make[2]: Leaving directory `/home2/garold/molpro2002.6/testjobs'
make[1]: Leaving directory `/home2/garold/molpro2002.6/testjobs'
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