Trying to recompile antechamber (Amber 9) for new respgen.c (as furnished today
by the author) on Debian Linux amd6a.
(1) I replaced the original respgen.c code (11838 b) with the new one (12454b)
in /src/antechamber;
(2) exported FC CC CXX and MPI_HOME like I did when originally compiling Amber
9 on intels (which are still here)
(3) make clean
(4) make install
Unexpectedly, gcc was being used. It ended with errors:
utility.c:270: error: connectradius undeclared (first use in this function)
utility.c:272: error: atomnum undeclared (first use in this function)
utility.c:273: error: atom undeclared (first use in this function)
utility.c: In function initial:
utility.c:300: error: atom undeclared (first use in this function)
utility.c:309: error: resname undeclared (first use in this function)
In file included from respgen.c:20:
common.c: At top level:
common.c:2 error: redefinition of newitoa
utility.c:8: error: previous definition of newitoa was here
common.c:147: error: conflicting types for default_inf was here
utility.c:104: error: conflicting types for formula
utility.c:160: error: previous definition of formula was here
common.c:250: error: conflicting types for initial
utility.c:297: error: previous definition of initial was here
common.c:331: error: conflicting types for adjustatomname
utility.c:139: error: previous definition of adjustname was here
common.c:434: error: conflicting types for atomicnum
utility.c:314: error: previous definition of atomicnum was here
make: *** [respgen.o] Error1]
-------
As previous compilation of respgen in /exe was untouched, I assume that I can
simply restore in /src/antechamber the original respgen.c, and continue as
before.
Thanks
francesco pietra
--- Junmei Wang <junmwang.yahoo.com> wrote:
> In the latest respgen.c, a parameter, maximum path length has been added. You
> may specify this parameter to, for example 20 for large molecules to get the
> resp input files in second. I believe in 99.99999% cases, setting this
> parameter to 20 should be sufficient.
>
> Attached please find the modified respgen.c. You need to recompile it.
>
> Best
Junmei
-----------------------
>In order to recompile respgen.c, you must:
>
> 1 - place the new version of respgen.c in $AMBERHOME/src/antechamber
> 2 - while inside $AMBERHOME/src/antechamber, run the command: make install
>This will compile respgen.c and place the executable in $AMBERHOME/exe.
>However, I recommend you to copy the $AMBERHOME/exe folder, for the case of
>something going wrong.
>Sergio
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Received on Sun Nov 04 2007 - 06:07:49 PST
