Hi Raj,
These are all simple rounding differences which are common for these types
of simulations. You can safely ignore these errors (Actually warnings!).
Good luck,
Ross
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Raj
> Sent: Monday, August 17, 2009 5:55 AM
> To: amber.ambermd.org
> Subject: [AMBER] amber 10 test fails with pathscale 3.2
>
> Hi,
>
> I am trying to build amber 10 using pathscale 3.2 on SLES 10 SP2 and
> the
> test fails with info given at the end of the mail.
> Please let me know if you have any recommendations to resolve this
> issue
>
> Steps that is followed are as follows:
>
> To build:
> In amber10/src do following
>
> 1. For amber tools ./configure_at gcc
> 2. For amber tools make -f Makefile_at
> 3. export PATH=/opt/pathscale/bin:$PATH
> 4. ./configure_amber pathscale
> 5. make -f Makefile_at
> 6. make serial
>
> To test in amber10/test
>
> 1. make test
>
> Failures from test are as follows, please let me know if you have some
> recommendations to resolve this issue
>
> Thanks,
> Raj
>
> $ cat TEST_FAILURES.diff
> possible FAILURE: check mdout.tip5p.dif
> /amber10/test/tip5p
> 180c180
> < EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
> 0.0001
> ---
> > EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
> 0.0002
> ---------------------------------------
> possible FAILURE: check gcg.dip.o.dif
> /amber10/test/rdc
> 352c352
> < 196 H5'1 DA 7 0.14 0.62 0.96
> ---
> > 196 H5'1 DA 7 0.14 0.63 0.96
> 377c377
> < 512 H5'1 DA 17 0.13 0.62 0.98
> ---
> > 512 H5'1 DA 17 0.13 0.63 0.98
> ---------------------------------------
> possible FAILURE: check first.pdb.dif
> /amber10/test/ambpdb_first_protein
> 2147c2147
> < HETATM 2145 X BMH G 62 29.312 38.819 37.740 0. 0. 62 N
> ---
> > HETATM 2145 X BMH G 62 29.313 38.819 37.740 0. 0. 62 N
> ---------------------------------------
> possible FAILURE: check first.pdb.dif
> /amber10/test/ambpdb_first_rna
> 2493c2493
> < HETATM 2491 X BMH G 8 23.812 6.343 -13.815 0. 0. 8 N
> ---
> > HETATM 2491 X BMH G 8 23.813 6.343 -13.815 0. 0. 8 N
> 2588c2588
> < HETATM 2586 X BMH G 39 15.716 26.812 -17.572 0. 0. 39 N
> ---
> > HETATM 2586 X BMH G 39 15.716 26.813 -17.572 0. 0. 39 N
> 2734c2734
> < HETATM 2732 X BMH G 88 -20.948 -1.812 -9.912 0. 0. 88 N
> ---
> > HETATM 2732 X BMH G 88 -20.948 -1.813 -9.912 0. 0. 88 N
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Received on Wed Aug 19 2009 - 23:19:09 PDT
