[AMBER] AmberTool1.3 - problem with reading .gz trajectory file & failure with lmod optimization test

From: Ibrahim Moustafa <I.moustafa.psu.edu>
Date: Fri, 09 Apr 2010 18:40:47 -0400

Dear all,

  I managed to install AmberTools 1.3 on my Mac Osx 10.4 PPC following the
installation guide and after using ³-g95² option.
 Also, I applied the ³bugfixall² after installation. However, I ran through
two issues:-

1) In doing the test the following did not pass
-----------------------------------------------------------
> Running test to do simple lmod optimization

1c1
< Glob. min. E = -128.257 kcal/mol 
---
> Glob. min. E         =     -135.830 kcal/mol
   FAILED (probably OK if energy is -120 to -130)
---------------------------------------------------------------
Q:  Is that usual to see such a difference in the test?
2) The ptraj is unable to read the .gz trajectory file. However, it works Ok
with the unzipped file.
I get the following error message in the case of .mdcd.gz file
----------------------------------------------------------------------------
---------------------------------
>    readAmberRestart(): sscanf on atoms and time in restart file
filename.mdcrd.gz failed
----------------------------------------------------------------------------
-----------------------------------
Q: Has anybody come across this before? Any suggestion to solve this
problem. It is more convenient to deal with the .gz rather than the unzipped
file.
  Many thanks in advance for your help.
 Thanks,
 Ibrahim
 
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Received on Fri Apr 09 2010 - 16:00:02 PDT
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