AMBER Archive (2009)

Subject: [AMBER] amber 10 test fails with pathscale 3.2

From: Raj (gpeletters_at_gmail.com)
Date: Mon Aug 17 2009 - 07:54:45 CDT

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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