I am working on adding to this page: http://ambermd.org/ubuntu.html
The page says that earlier versions of amber needed bison or byacc. I got an install to go pretty well without any such (Ubuntu 10.04.2 LTS -- Lucid Lynx outfitted to be an LTSP server).
Does that give anyone reason for concern? The test results are below. Details upon request.
AT1.5: (fails all mmpbsa)
405 file comparisons passed
3 file comparisons failed
0 tests experienced errors
serial: (fails all related to pbsa/mmpbsa)
365 file comparisons passed
15 file comparisons failed
0 tests experienced errors
2 procs: (fails les and evb, small diffs)
367 file comparisons passed
3 file comparisons failed
0 tests experienced errors
4 procs:
298 file comparisons passed
0 file comparisons failed
0 tests experienced errors
8 procs:
267 file comparisons passed
0 file comparisons failed
6 tests experienced errors
(details of errors on request; qmmm and wrong #procs, I think)
16 procs: (failures listed below)
229 file comparisons passed
15 file comparisons failed
10 tests experienced errors
$ grep FAILURE logs/test_amber_parallel/2011-06-27_17-46-22.diff
possible FAILURE: check rem.log.dif
possible FAILURE: check rem.out.000.dif
possible FAILURE: check mdout.alp.dif
possible FAILURE: check cytosine.out.dif
possible FAILURE: check variable_14_ntb1.mdout.dif
possible FAILURE: check mdout.trxox.nogbsa.dif
possible FAILURE: check mdout.trxox.nogbsa.dif
possible FAILURE: check cox2.out.dif
possible FAILURE: check mdout.tip4p.dif
possible FAILURE: check mdout.tip4p_nve.dif
possible FAILURE: check mdout.tip5p.dif
possible FAILURE: check mdout.tip5p_nve.dif
possible FAILURE: check mdout.dhfr_charmm.min.dif
possible FAILURE: check mdout.dhfr_charmm_noshake.min.dif
possible FAILURE: check mdout.dhfr_charmm.min.dif
:-) Lachele
Dr. B. Lachele Foley
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA
lfoley.uga.edu
http://glycam.ccrc.uga.edu
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Received on Mon Jun 27 2011 - 15:00:07 PDT
