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 - 23:17:47 PDT