[molpro-user] 64-bit test jobs fail

[Nick Wilson]

There will be a molpro patch appearing in the very near future which 
incorporates changes for version 5.2-4 of the portland compiler.

At the moment the changes are roughly:
  FC="/usr/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -Mcache_align"
  F90="/usr/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -Mcache_align"
  LINKFC="/usr/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -Mcache_align 
-fastsse"
  FOPT="-fastsse -Mnoflushz"
  NO_OPT="util/iow.f "
  F_OPT1="seward/qzit.f"
and it will prefer the ACML blas libraries which come with the portland 
compiler. I'm still testing this so can't guarantee that it will work 
properly. You will need to do a "make veryclean" if you wish to try 
these changes.

Best wishes,
Nick Wilson

Wheeler, Dr M.D. wrote:
> Dear All,
> Running the test jobs on a linux 64-bit version of molpro results in three errors:
> 
> Running test job so.test
> Received signal 11 Segmentation violation
> 0:0:termxy:: 0
> Last System Error Message from Task 0:: No such file or directory
>   0: ARMCI aborting 0 (0).
> system error message: No such file or directory
>   1: interrupt(1)
> WaitAll: No children or error in wait?
> **** PROBLEMS WITH TEST JOB so.test
> so.test: ERRORS DETECTED: non-zero return code ... inspect output
> **** For further information, look in the output file testjobs/so.errout
> **** in the directory
> make[1]: [so.out] Error 1 (ignored)
> 
> Running test job tl_so_i.test
> Received signal 11 Segmentation violation
> 0:0:termxy:: 0
> Last System Error Message from Task 0:: No such file or directory
>   0: ARMCI aborting 0 (0).
> system error message: No such file or directory
>   1: interrupt(1)
> WaitAll: No children or error in wait?
> **** PROBLEMS WITH TEST JOB tl_so_i.test
> tl_so_i.test: ERRORS DETECTED: non-zero return code ... inspect output
> **** For further information, look in the output file testjobs/tl_so_i.errout
> **** in the directory
> make[1]: [tl_so_i.out] Error 1 (ignored)
> 
> Running test job tlbr_mp2_dft_so.test
> **** PROBLEMS WITH TEST JOB tlbr_mp2_dft_so.test
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for mp2-energy=2.61695732D-09.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for mp2-gradient=0.0.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for ks-energy=1.90121341D-09.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for ks-gradient=0.0.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for hf-energy(spd)=1.96899919D-09.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for gradsoala=2.37910262D-08.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for gradsocad=2.41798961D-08.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for hf-energy(spdfgh)=5.22788923D-10.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for multi-energy(singlet)=7.72195108D-09.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for multi-energy(triplet)=5.59737146D-10.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for mrci-energy=1.19584342D-09.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for ci-energy=1.66733116D-09.
>  ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for esplit=0.31717278.
> **** For further information, look in the output file testjobs/tlbr_mp2_dft_so.errout
> **** in the directory
> make[1]: [tlbr_mp2_dft_so.out] Error 1 (ignored)
> 
> 
> The common factor appears to be the so in the calculation.
> 
> Any ideas?
> My system details:
> 
> #uname -a
> Linux marvin.chem.le.ac.uk 2.4.21-20.EL #1 Sat Sep 18 18:37:36 PDT 2004 x86_64 x86_64 x86_64 GNU/Linux
> 
> #pgf90 -V test.F
> pgf90 5.2-4
> Copyright 1989-2000, The Portland Group, Inc.  All Rights Reserved.
> Copyright 2000-2004, STMicroelectronics, Inc.  All Rights Reserved.
> PGF90/any Linux/x86-64 5.2-4
> Copyright 1989-2000, The Portland Group, Inc.  All Rights Reserved.
> Copyright 2000-2004, STMicroelectronics, Inc.  All Rights Reserved.
> PGF90-F-0002-Unable to open source input file: test.F
> PGF90/any Linux/x86-64 5.2-4: compilation aborted
> 
> GA toolkit 3.3.1 compiled as per instructions on http://www.molpro.net/supported/opteron.php
> 
> BLAS is Linux_HAMMER64SSE2_2 with updated LAPACK compiled using g77
> 
> Martyn
>